Skip to content
GitLab
Menu
Projects
Groups
Snippets
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
tsoc
openmm
Commits
1cbc2f38
Commit
1cbc2f38
authored
Mar 11, 2014
by
peastman
Browse files
Created files for AMOEBA 2013 force field
parent
55237c86
Changes
2
Show whitespace changes
Inline
Side-by-side
Showing
2 changed files
with
5272 additions
and
0 deletions
+5272
-0
wrappers/python/simtk/openmm/app/data/amoeba2013.xml
wrappers/python/simtk/openmm/app/data/amoeba2013.xml
+4904
-0
wrappers/python/simtk/openmm/app/data/amoeba2013_gk.xml
wrappers/python/simtk/openmm/app/data/amoeba2013_gk.xml
+368
-0
No files found.
wrappers/python/simtk/openmm/app/data/amoeba2013.xml
0 → 100644
View file @
1cbc2f38
This source diff could not be displayed because it is too large. You can
view the blob
instead.
wrappers/python/simtk/openmm/app/data/amoeba2013_gk.xml
0 → 100644
View file @
1cbc2f38
<!-- Generated on 2014-03-11 from amoebapro13.prm -->
<ForceField>
<AmoebaGeneralizedKirkwoodForce
solventDielectric=
"78.3"
soluteDielectric=
"1.0"
includeCavityTerm=
"1"
probeRadius=
"0.14"
surfaceAreaFactor=
"-170.351730663"
>
<GeneralizedKirkwood
type=
"1"
charge=
"-0.22483"
shct=
"0.79"
/>
<GeneralizedKirkwood
type=
"2"
charge=
"-0.09722"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"2"
charge=
"-0.31113"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"2"
charge=
"-0.18217"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"2"
charge=
"-0.06142"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"3"
charge=
"0.79586"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"4"
charge=
"0.13964"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"5"
charge=
"-0.76219"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"6"
charge=
"0.07437"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"7"
charge=
"-0.15418"
shct=
"0.79"
/>
<GeneralizedKirkwood
type=
"7"
charge=
"-0.14115"
shct=
"0.79"
/>
<GeneralizedKirkwood
type=
"8"
charge=
"-0.17302"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"8"
charge=
"-0.36199"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"8"
charge=
"-0.11441"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"8"
charge=
"0.04440"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"9"
charge=
"0.81010"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"9"
charge=
"0.85003"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"10"
charge=
"0.12044"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"10"
charge=
"0.12637"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"11"
charge=
"-0.75149"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"11"
charge=
"-0.77014"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"12"
charge=
"0.08514"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"12"
charge=
"0.08514"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"12"
charge=
"0.08514"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"12"
charge=
"0.08514"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"12"
charge=
"0.08514"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"12"
charge=
"0.08514"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"12"
charge=
"0.08514"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"12"
charge=
"0.08514"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"12"
charge=
"0.08514"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"12"
charge=
"0.08514"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"12"
charge=
"0.08514"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"12"
charge=
"0.08514"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"12"
charge=
"0.08514"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"12"
charge=
"0.08514"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"12"
charge=
"0.08514"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"12"
charge=
"0.08514"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"12"
charge=
"0.08514"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"12"
charge=
"0.08514"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"12"
charge=
"0.08514"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"12"
charge=
"0.08514"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"12"
charge=
"0.08514"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"12"
charge=
"0.08514"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"12"
charge=
"0.08514"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"12"
charge=
"0.08514"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"12"
charge=
"0.07834"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"13"
charge=
"-0.15959"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"14"
charge=
"0.07420"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"15"
charge=
"-0.06548"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"16"
charge=
"0.07117"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"17"
charge=
"-0.16832"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"18"
charge=
"0.06566"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"19"
charge=
"-0.13173"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"20"
charge=
"0.06916"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"21"
charge=
"-0.02887"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"22"
charge=
"0.08767"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"23"
charge=
"-0.17741"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"24"
charge=
"0.05874"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"25"
charge=
"-0.08555"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"26"
charge=
"0.08230"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"27"
charge=
"-0.11939"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"28"
charge=
"0.07096"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"29"
charge=
"-0.17217"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"30"
charge=
"0.06823"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"31"
charge=
"-0.16882"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"32"
charge=
"0.06001"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"33"
charge=
"0.16229"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"34"
charge=
"0.05600"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"35"
charge=
"-0.44145"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"36"
charge=
"0.23017"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"37"
charge=
"0.10834"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"38"
charge=
"0.06805"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"39"
charge=
"-0.40177"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"40"
charge=
"0.24568"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"41"
charge=
"-0.16081"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"42"
charge=
"0.06784"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"43"
charge=
"-0.30144"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"43"
charge=
"-0.30144"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"43"
charge=
"-0.08027"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"44"
charge=
"0.14381"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"44"
charge=
"0.00975"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"45"
charge=
"-0.03264"
shct=
"0.96"
/>
<GeneralizedKirkwood
type=
"46"
charge=
"0.10947"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"47"
charge=
"0.07683"
shct=
"0.96"
/>
<GeneralizedKirkwood
type=
"48"
charge=
"-0.23113"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"49"
charge=
"-0.85155"
shct=
"0.96"
/>
<GeneralizedKirkwood
type=
"50"
charge=
"-0.13558"
shct=
"0.79"
/>
<GeneralizedKirkwood
type=
"51"
charge=
"-0.26070"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"52"
charge=
"0.90470"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"53"
charge=
"-0.76984"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"54"
charge=
"0.09550"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"55"
charge=
"-0.13205"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"55"
charge=
"-0.12680"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"56"
charge=
"0.09686"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"56"
charge=
"0.11510"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"57"
charge=
"-0.16591"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"57"
charge=
"-0.14420"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"58"
charge=
"0.08886"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"58"
charge=
"0.12121"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"59"
charge=
"-0.03932"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"60"
charge=
"0.06588"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"61"
charge=
"-0.11216"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"62"
charge=
"0.09205"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"63"
charge=
"-0.04246"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"64"
charge=
"0.04681"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"65"
charge=
"0.00023"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"66"
charge=
"-0.02656"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"67"
charge=
"0.00719"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"68"
charge=
"-0.02866"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"69"
charge=
"0.00685"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"70"
charge=
"-0.10731"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"71"
charge=
"0.09011"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"72"
charge=
"-0.05309"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"73"
charge=
"0.07134"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"74"
charge=
"0.00345"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"75"
charge=
"-0.12512"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"76"
charge=
"0.01090"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"77"
charge=
"0.35744"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"78"
charge=
"-0.46438"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"79"
charge=
"0.22899"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"80"
charge=
"-0.14909"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"81"
charge=
"0.07954"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"82"
charge=
"-0.21590"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"83"
charge=
"-0.04549"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"84"
charge=
"0.01759"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"85"
charge=
"-0.15892"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"86"
charge=
"-0.03324"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"87"
charge=
"0.62054"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"88"
charge=
"-0.91150"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"89"
charge=
"-0.16339"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"90"
charge=
"0.08819"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"91"
charge=
"-0.14846"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"92"
charge=
"0.09676"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"93"
charge=
"0.02989"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"94"
charge=
"0.00548"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"95"
charge=
"-0.03588"
shct=
"0.79"
/>
<GeneralizedKirkwood
type=
"96"
charge=
"0.08805"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"97"
charge=
"0.27382"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"98"
charge=
"-0.20979"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"99"
charge=
"0.00102"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"100"
charge=
"-0.11296"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"101"
charge=
"0.00446"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"102"
charge=
"0.06902"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"103"
charge=
"0.00474"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"104"
charge=
"-0.01987"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"105"
charge=
"0.00374"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"106"
charge=
"-0.10044"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"107"
charge=
"0.11241"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"108"
charge=
"0.16205"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"109"
charge=
"-0.10600"
shct=
"0.79"
/>
<GeneralizedKirkwood
type=
"110"
charge=
"0.20247"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"111"
charge=
"0.04476"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"112"
charge=
"0.08897"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"113"
charge=
"0.39335"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"114"
charge=
"0.09278"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"115"
charge=
"-0.08186"
shct=
"0.79"
/>
<GeneralizedKirkwood
type=
"116"
charge=
"0.14211"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"117"
charge=
"-0.10846"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"118"
charge=
"0.08849"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"119"
charge=
"0.04660"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"120"
charge=
"-0.16996"
shct=
"0.79"
/>
<GeneralizedKirkwood
type=
"121"
charge=
"0.13110"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"122"
charge=
"0.08866"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"123"
charge=
"0.02049"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"124"
charge=
"0.34991"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"125"
charge=
"0.03404"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"126"
charge=
"-0.50635"
shct=
"0.79"
/>
<GeneralizedKirkwood
type=
"127"
charge=
"-0.11338"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"128"
charge=
"0.08990"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"129"
charge=
"0.20611"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"130"
charge=
"-0.56975"
shct=
"0.79"
/>
<GeneralizedKirkwood
type=
"131"
charge=
"-0.02289"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"132"
charge=
"0.03876"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"133"
charge=
"0.33110"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"134"
charge=
"0.03651"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"135"
charge=
"-0.13121"
shct=
"0.79"
/>
<GeneralizedKirkwood
type=
"136"
charge=
"0.10796"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"137"
charge=
"-0.33682"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"138"
charge=
"0.04965"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"139"
charge=
"1.01811"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"140"
charge=
"-0.85879"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"141"
charge=
"-0.17303"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"142"
charge=
"0.10446"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"143"
charge=
"0.85923"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"144"
charge=
"-0.63514"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"145"
charge=
"-0.43939"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"146"
charge=
"0.24242"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"147"
charge=
"-0.15914"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"148"
charge=
"0.10149"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"149"
charge=
"0.76984"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"150"
charge=
"-0.74313"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"151"
charge=
"-0.28938"
shct=
"0.79"
/>
<GeneralizedKirkwood
type=
"152"
charge=
"0.14092"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"153"
charge=
"-0.10324"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"154"
charge=
"0.06492"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"155"
charge=
"-0.35416"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"156"
charge=
"0.06420"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"157"
charge=
"1.05691"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"158"
charge=
"-0.89737"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"159"
charge=
"-0.10668"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"160"
charge=
"0.09513"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"161"
charge=
"-0.23637"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"162"
charge=
"0.10600"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"163"
charge=
"0.90086"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"164"
charge=
"-0.60677"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"165"
charge=
"-0.53100"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"166"
charge=
"0.24071"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"167"
charge=
"-0.07575"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"168"
charge=
"0.09458"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"169"
charge=
"-0.27255"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"170"
charge=
"0.10149"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"171"
charge=
"0.76984"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"172"
charge=
"-0.74313"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"173"
charge=
"-0.28938"
shct=
"0.79"
/>
<GeneralizedKirkwood
type=
"174"
charge=
"0.14092"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"175"
charge=
"-0.14215"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"176"
charge=
"0.08383"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"177"
charge=
"-0.22038"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"178"
charge=
"0.07884"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"179"
charge=
"0.14780"
shct=
"0.96"
/>
<GeneralizedKirkwood
type=
"180"
charge=
"-0.21776"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"181"
charge=
"0.05672"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"182"
charge=
"-0.08975"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"183"
charge=
"0.08202"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"184"
charge=
"-0.21565"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"185"
charge=
"0.08265"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"186"
charge=
"-0.02245"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"187"
charge=
"0.07982"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"188"
charge=
"-0.01637"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"189"
charge=
"0.09822"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"190"
charge=
"0.10000"
shct=
"0.79"
/>
<GeneralizedKirkwood
type=
"191"
charge=
"0.20727"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"192"
charge=
"-0.14610"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"193"
charge=
"0.06260"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"194"
charge=
"-0.13934"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"195"
charge=
"0.07212"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"196"
charge=
"-0.12642"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"197"
charge=
"0.06261"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"198"
charge=
"0.04761"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"199"
charge=
"0.02822"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"200"
charge=
"-0.20360"
shct=
"0.79"
/>
<GeneralizedKirkwood
type=
"201"
charge=
"0.08988"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"202"
charge=
"-0.09097"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"203"
charge=
"0.07770"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"204"
charge=
"-0.21722"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"205"
charge=
"0.08258"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"206"
charge=
"-0.01121"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"207"
charge=
"0.07564"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"208"
charge=
"-0.27936"
shct=
"0.79"
/>
<GeneralizedKirkwood
type=
"209"
charge=
"0.15532"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"210"
charge=
"0.98761"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"211"
charge=
"-0.29224"
shct=
"0.79"
/>
<GeneralizedKirkwood
type=
"212"
charge=
"0.15787"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"213"
charge=
"-0.08587"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"214"
charge=
"0.08588"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"215"
charge=
"-0.01858"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"216"
charge=
"0.08368"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"217"
charge=
"-0.01249"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"218"
charge=
"0.10208"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"219"
charge=
"0.10000"
shct=
"0.79"
/>
<GeneralizedKirkwood
type=
"220"
charge=
"0.20727"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"221"
charge=
"-0.19058"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"222"
charge=
"0.07778"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"223"
charge=
"0.68484"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"224"
charge=
"-0.72760"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"225"
charge=
"-0.30948"
shct=
"0.79"
/>
<GeneralizedKirkwood
type=
"226"
charge=
"0.15474"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"227"
charge=
"-0.26804"
shct=
"0.79"
/>
<GeneralizedKirkwood
type=
"228"
charge=
"0.11919"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"229"
charge=
"-0.00970"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"230"
charge=
"0.05285"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"231"
charge=
"0.07891"
shct=
"0.79"
/>
<GeneralizedKirkwood
type=
"231"
charge=
"0.11164"
shct=
"0.79"
/>
<GeneralizedKirkwood
type=
"231"
charge=
"0.11164"
shct=
"0.79"
/>
<GeneralizedKirkwood
type=
"232"
charge=
"0.26670"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"232"
charge=
"0.21240"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"232"
charge=
"0.21240"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"233"
charge=
"1.02670"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"234"
charge=
"-0.88956"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"235"
charge=
"0.92336"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"235"
charge=
"0.83309"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"235"
charge=
"0.83309"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"236"
charge=
"-0.58827"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"236"
charge=
"-0.61662"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"236"
charge=
"-0.61662"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"237"
charge=
"-0.46459"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"238"
charge=
"0.24812"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"239"
charge=
"0.07219"
shct=
"0.79"
/>
<GeneralizedKirkwood
type=
"240"
charge=
"0.23262"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"241"
charge=
"-0.16428"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"242"
charge=
"0.94625"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"243"
charge=
"-0.74794"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"244"
charge=
"0.12611"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"245"
charge=
"-0.04567"
shct=
"0.72"
/>
<GeneralizedKirkwood
type=
"246"
charge=
"0.10559"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"247"
charge=
"-0.51966"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"248"
charge=
"0.25983"
shct=
"0.85"
/>
<GeneralizedKirkwood
type=
"249"
charge=
"1.00000"
shct=
"0.8"
/>
<GeneralizedKirkwood
type=
"250"
charge=
"1.00000"
shct=
"0.8"
/>
<GeneralizedKirkwood
type=
"251"
charge=
"1.00000"
shct=
"0.8"
/>
<GeneralizedKirkwood
type=
"252"
charge=
"1.00000"
shct=
"0.8"
/>
<GeneralizedKirkwood
type=
"253"
charge=
"1.00000"
shct=
"0.8"
/>
<GeneralizedKirkwood
type=
"254"
charge=
"2.00000"
shct=
"0.8"
/>
<GeneralizedKirkwood
type=
"255"
charge=
"2.00000"
shct=
"0.8"
/>
<GeneralizedKirkwood
type=
"256"
charge=
"2.00000"
shct=
"0.8"
/>
<GeneralizedKirkwood
type=
"257"
charge=
"2.00000"
shct=
"0.8"
/>
<GeneralizedKirkwood
type=
"258"
charge=
"-1.00000"
shct=
"0.8"
/>
</AmoebaGeneralizedKirkwoodForce>
<AmoebaWcaDispersionForce
epso=
"0.46024"
epsh=
"0.056484"
rmino=
"0.17025"
rminh=
"0.13275"
awater=
"33.428"
slevy=
"1.0"
dispoff=
"0.026"
shctd=
"0.81"
>
<WcaDispersion
class=
"1"
radius=
"0.1855"
epsilon=
"0.46024"
/>
<WcaDispersion
class=
"2"
radius=
"0.191"
epsilon=
"0.422584"
/>
<WcaDispersion
class=
"3"
radius=
"0.191"
epsilon=
"0.443504"
/>
<WcaDispersion
class=
"4"
radius=
"0.1295"
epsilon=
"0.092048"
/>
<WcaDispersion
class=
"5"
radius=
"0.165"
epsilon=
"0.468608"
/>
<WcaDispersion
class=
"6"
radius=
"0.147"
epsilon=
"0.108784"
/>
<WcaDispersion
class=
"7"
radius=
"0.1825"
epsilon=
"0.422584"
/>
<WcaDispersion
class=
"8"
radius=
"0.191"
epsilon=
"0.422584"
/>
<WcaDispersion
class=
"9"
radius=
"0.149"
epsilon=
"0.100416"
/>
<WcaDispersion
class=
"10"
radius=
"0.17025"
epsilon=
"0.46024"
/>
<WcaDispersion
class=
"11"
radius=
"0.13275"
epsilon=
"0.056484"
/>
<WcaDispersion
class=
"12"
radius=
"0.20025"
epsilon=
"1.48532"
/>
<WcaDispersion
class=
"14"
radius=
"0.21"
epsilon=
"1.48532"
/>
<WcaDispersion
class=
"13"
radius=
"0.15"
epsilon=
"0.110876"
/>
<WcaDispersion
class=
"15"
radius=
"0.1855"
epsilon=
"0.46024"
/>
<WcaDispersion
class=
"16"
radius=
"0.191"
epsilon=
"0.422584"
/>
<WcaDispersion
class=
"17"
radius=
"0.19"
epsilon=
"0.372376"
/>
<WcaDispersion
class=
"18"
radius=
"0.149"
epsilon=
"0.108784"
/>
<WcaDispersion
class=
"19"
radius=
"0.17025"
epsilon=
"0.46024"
/>
<WcaDispersion
class=
"20"
radius=
"0.13275"
epsilon=
"0.056484"
/>
<WcaDispersion
class=
"22"
radius=
"0.19"
epsilon=
"0.422584"
/>
<WcaDispersion
class=
"23"
radius=
"0.149"
epsilon=
"0.108784"
/>
<WcaDispersion
class=
"24"
radius=
"0.1855"
epsilon=
"0.46024"
/>
<WcaDispersion
class=
"25"
radius=
"0.1295"
epsilon=
"0.092048"
/>
<WcaDispersion
class=
"26"
radius=
"0.19"
epsilon=
"0.422584"
/>
<WcaDispersion
class=
"27"
radius=
"0.149"
epsilon=
"0.108784"
/>
<WcaDispersion
class=
"28"
radius=
"0.19"
epsilon=
"0.422584"
/>
<WcaDispersion
class=
"29"
radius=
"0.1855"
epsilon=
"0.46024"
/>
<WcaDispersion
class=
"30"
radius=
"0.191"
epsilon=
"0.443504"
/>
<WcaDispersion
class=
"31"
radius=
"0.185"
epsilon=
"0.539736"
/>
<WcaDispersion
class=
"32"
radius=
"0.191"
epsilon=
"0.443504"
/>
<WcaDispersion
class=
"33"
radius=
"0.165"
epsilon=
"0.468608"
/>
<WcaDispersion
class=
"34"
radius=
"0.17025"
epsilon=
"0.46024"
/>
<WcaDispersion
class=
"35"
radius=
"0.13275"
epsilon=
"0.06276"
/>
<WcaDispersion
class=
"36"
radius=
"0.191"
epsilon=
"0.422584"
/>
<WcaDispersion
class=
"37"
radius=
"0.1905"
epsilon=
"0.43932"
/>
<WcaDispersion
class=
"38"
radius=
"0.124"
epsilon=
"0.054392"
/>
<WcaDispersion
class=
"39"
radius=
"0.1825"
epsilon=
"0.422584"
/>
<WcaDispersion
class=
"40"
radius=
"0.191"
epsilon=
"0.422584"
/>
<WcaDispersion
class=
"41"
radius=
"0.188"
epsilon=
"0.43932"
/>
<WcaDispersion
class=
"42"
radius=
"0.135"
epsilon=
"0.08368"
/>
<WcaDispersion
class=
"43"
radius=
"0.17025"
epsilon=
"0.46024"
/>
<WcaDispersion
class=
"44"
radius=
"0.13275"
epsilon=
"0.056484"
/>
<WcaDispersion
class=
"45"
radius=
"0.119"
epsilon=
"0.33472"
/>
<WcaDispersion
class=
"46"
radius=
"0.151"
epsilon=
"1.08784"
/>
<WcaDispersion
class=
"47"
radius=
"0.1855"
epsilon=
"1.4644"
/>
<WcaDispersion
class=
"48"
radius=
"0.207"
epsilon=
"1.84096"
/>
<WcaDispersion
class=
"49"
radius=
"0.2185"
epsilon=
"2.21752"
/>
<WcaDispersion
class=
"50"
radius=
"0.094"
epsilon=
"0.380744"
/>
<WcaDispersion
class=
"51"
radius=
"0.147"
epsilon=
"1.2552"
/>
<WcaDispersion
class=
"52"
radius=
"0.1815"
epsilon=
"1.4644"
/>
<WcaDispersion
class=
"53"
radius=
"0.134"
epsilon=
"0.928848"
/>
<WcaDispersion
class=
"54"
radius=
"0.2065"
epsilon=
"1.42256"
/>
</AmoebaWcaDispersionForce>
</ForceField>
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment