Skip to content

GitLab

Commit 1fc80007 authored by peastman's avatar peastman
Browse files

Fixes to impropers

parent 71e3bb7a
Show whitespace changes
Inline Side-by-side
Showing with 39 additions and 34 deletions
wrappers/python/simtk/openmm/app/data/charmm36.xml
View file @ 1fc80007
<ForceField>
<Info>
<DateGenerated>2018-02-15</DateGenerated>
<DateGenerated>2018-02-18</DateGenerated>
<Source Source="toppar/top_all36_prot.rtf" md5hash="a1578a08887ca63dd287822e5ab1d257" sourcePackage="charmm36" sourcePackageVersion="toppar_c36_aug15.tgz">toppar/top_all36_prot.rtf</Source>
<Source Source="toppar/par_all36_prot.prm" md5hash="ee440c538bf6f59b39dfe24ebd690588" sourcePackage="charmm36" sourcePackageVersion="toppar_c36_aug15.tgz">toppar/par_all36_prot.prm</Source>
<Source Source="toppar/top_all36_na.rtf" md5hash="017592c37ecc6f164783c0ba6ae6d38e" sourcePackage="charmm36" sourcePackageVersion="toppar_c36_aug15.tgz">toppar/top_all36_na.rtf</Source>
......@@ -108425,35 +108425,44 @@
<CustomTorsionForce energy="k*(theta-theta0)^2">
<PerTorsionParameter name="k"/>
<PerTorsionParameter name="theta0"/>
<Improper k="401.664" theta0="0.0" type1="NH1" type2="CC" type3="CT1" type4="H"/>
<Improper k="83.68" theta0="0.0" type1="NH1" type2="CD" type3="CT1" type4="H"/>
<Improper k="83.68" theta0="0.0" type1="NH1" type2="C" type3="CT1" type4="H"/>
<Improper k="502.08000000000004" theta0="0.0" type1="C" type2="CT1" type3="NH1" type4="O"/>
<Improper k="502.08000000000004" theta0="0.0" type1="C" type2="CT1" type3="NH2" type4="O"/>
<Improper k="502.08000000000004" theta0="0.0" type1="C" type2="CT1" type3="NH3" type4="O"/>
<Improper k="502.08000000000004" theta0="0.0" type1="C" type2="CT1" type3="N" type4="O"/>
<Improper k="502.08000000000004" theta0="0.0" type1="C" type2="CT1" type3="NP" type4="O"/>
<Improper k="188.28" theta0="0.0" type1="C" type2="NC2" type3="NC2" type4="NC2"/>
<Improper k="0.0" theta0="0.0" type1="NC2" type2="HC" type3="HC" type4="C"/>
<Improper k="188.28" theta0="0.0" type1="CC" type2="NH2" type3="CT2" type4="O"/>
<Improper k="188.28" theta0="0.0" type1="CC" type2="CT2" type3="NH2" type4="O"/>
<Improper k="376.56" theta0="0.0" type1="CC" type2="NH2" type3="CT2" type4="O"/>
<Improper k="16.736" theta0="0.0" type1="NH2" type2="CC" type3="H" type4="H"/>
<Improper k="401.664" theta0="0.0" type1="CC" type2="CT2A" type3="OC" type4="OC"/>
<Improper k="401.664" theta0="0.0" type1="CC" type2="CT2" type3="OC" type4="OC"/>
<Improper k="401.664" theta0="0.0" type1="NH1" type2="CC" type3="CT2" type4="H"/>
<Improper k="83.68" theta0="0.0" type1="NH1" type2="CD" type3="CT2" type4="H"/>
<Improper k="83.68" theta0="0.0" type1="NH1" type2="C" type3="CT2" type4="H"/>
<Improper k="502.08000000000004" theta0="0.0" type1="C" type2="CT2" type3="NH1" type4="O"/>
<Improper k="1.8828" theta0="0.0" type1="NR1" type2="CPH1" type3="CPH2" type4="H"/>
<Improper k="2.092" theta0="0.0" type1="CPH1" type2="CPH1" type3="NR2" type4="HR3"/>
<Improper k="2.092" theta0="0.0" type1="CPH2" type2="NR1" type3="NR2" type4="HR1"/>
<Improper k="1.8828" theta0="0.0" type1="NR1" type2="CPH2" type3="CPH1" type4="H"/>
<Improper k="2.092" theta0="0.0" type1="CPH1" type2="NR2" type3="CPH1" type4="HR3"/>
<Improper k="2.092" theta0="0.0" type1="CPH2" type2="NR2" type3="NR1" type4="HR1"/>
<Improper k="2.092" theta0="0.0" type1="CPH1" type2="CPH1" type3="NR1" type4="HR3"/>
<Improper k="2.092" theta0="0.0" type1="CPH1" type2="NR1" type3="CPH1" type4="HR3"/>
<Improper k="5.0208" theta0="0.0" type1="NR3" type2="CPH1" type3="CPH2" type4="H"/>
<Improper k="5.0208" theta0="0.0" type1="NR3" type2="CPH2" type3="CPH1" type4="H"/>
<Improper k="502.08000000000004" theta0="0.0" type1="C" type2="CT2" type3="NH2" type4="O"/>
<Improper k="502.08000000000004" theta0="0.0" type1="C" type2="CT2" type3="NH3" type4="O"/>
<Improper k="297.064" theta0="0.0" type1="C" type2="CT2" type3="N" type4="O"/>
<Improper k="502.08000000000004" theta0="0.0" type1="C" type2="CT2" type3="NP" type4="O"/>
<Improper k="3.7656" theta0="0.0" type1="NR1" type2="CPH1" type3="CPH2" type4="H"/>
<Improper k="4.184" theta0="0.0" type1="CPH1" type2="CPH1" type3="NR2" type4="HR3"/>
<Improper k="4.184" theta0="0.0" type1="CPH2" type2="NR1" type3="NR2" type4="HR1"/>
<Improper k="4.184" theta0="0.0" type1="CPH1" type2="CPH1" type3="NR1" type4="HR3"/>
<Improper k="10.0416" theta0="0.0" type1="NR3" type2="CPH1" type3="CPH2" type4="H"/>
<Improper k="0.0" theta0="0.0" type1="N" type2="C" type3="CP1" type4="CP3"/>
<Improper k="502.08000000000004" theta0="0.0" type1="C" type2="CP1" type3="NH1" type4="O"/>
<Improper k="502.08000000000004" theta0="0.0" type1="C" type2="CP1" type3="NH2" type4="O"/>
<Improper k="502.08000000000004" theta0="0.0" type1="C" type2="CP1" type3="NH3" type4="O"/>
<Improper k="502.08000000000004" theta0="0.0" type1="C" type2="CP1" type3="N" type4="O"/>
<Improper k="502.08000000000004" theta0="0.0" type1="C" type2="CP1" type3="NP" type4="O"/>
<Improper k="502.08000000000004" theta0="0.0" type1="C" type2="CT3" type3="NH1" type4="O"/>
<Improper k="83.68" theta0="0.0" type1="NH1" type2="C" type3="CT3" type4="H"/>
<Improper k="167.36" theta0="0.0" type1="CN2" type2="NN3G" type3="NN2G" type4="NN1"/>
<Improper k="376.56" theta0="0.0" type1="CN1" type2="NN2G" type3="CN5G" type4="ON1"/>
<Improper k="25.104" theta0="0.0" type1="NN1" type2="HN1" type3="CN2" type4="HN1"/>
<Improper k="25.104" theta0="0.0" type1="NN1" type2="CN2" type3="HN1" type4="HN1"/>
<Improper k="50.208" theta0="0.0" type1="NN1" type2="HN1" type3="CN2" type4="HN1"/>
<Improper k="167.36" theta0="0.0" type1="CN2" type2="NN3A" type3="CN5" type4="NN1"/>
<Improper k="334.72" theta0="0.0" type1="CN1" type2="NN2" type3="NN3" type4="ON1C"/>
<Improper k="251.04000000000002" theta0="0.0" type1="CN2" type2="NN3" type3="CN3" type4="NN1"/>
......@@ -108482,7 +108491,7 @@
<Improper k="62.760000000000005" theta0="0.0" type1="HP" type2="NR2" type3="CAP" type4="CAP"/>
<Improper k="62.760000000000005" theta0="0.0" type1="HP" type2="CAP" type3="CAP" type4="CAP"/>
<Improper k="41.84" theta0="0.0" type1="NH2" type2="CAP" type3="CAP" type4="CAP"/>
<Improper k="7.9496" theta0="3.141592653589793" type1="H" type2="CAP" type3="H" type4="NH2"/>
<Improper k="15.8992" theta0="3.141592653589793" type1="H" type2="CAP" type3="H" type4="NH2"/>
<Improper k="7.9496" theta0="0.0" type1="FA" type2="CAP" type3="CAP" type4="CAP"/>
<Improper k="58.576" theta0="3.141592653589793" type1="CAP" type2="CD" type3="O" type4="HR1"/>
<Improper k="7.9496" theta0="0.0" type1="CAP" type2="CAP" type3="CAP" type4="CT3"/>
......@@ -108494,32 +108503,26 @@
<Improper k="125.52000000000001" theta0="0.0" type1="CAP" type2="CAP" type3="CAP" type4="CA"/>
<Improper k="259.408" theta0="0.0" type1="CG2O2" type2="CG331" type3="OG2D1" type4="OG302"/>
<Improper k="259.408" theta0="0.0" type1="CG2O2" type2="CG321" type3="OG2D1" type4="OG302"/>
<Improper k="167.36" theta0="0.0" type1="CG2R64" type2="CG2RC0" type3="NG2R62" type4="NG2S3"/>
<Improper k="37.656" theta0="0.0" type1="NG2S3" type2="HGP4" type3="HGP4" type4="CG2R64"/>
<Improper k="334.72" theta0="0.0" type1="CG2R64" type2="CG2RC0" type3="NG2R62" type4="NG2S3"/>
<Improper k="75.312" theta0="0.0" type1="NG2S3" type2="HGP4" type3="HGP4" type4="CG2R64"/>
<Improper k="167.36" theta0="0.0" type1="CG2R64" type2="NG2R61" type3="NG2R62" type4="NG2S3"/>
<Improper k="376.56" theta0="0.0" type1="CG2R63" type2="CG2RC0" type3="NG2R61" type4="OG2D4"/>
<Improper k="376.56" theta0="0.0" type1="CG2R63" type2="NG2R61" type3="NG2R61" type4="OG2D4"/>
<Improper k="376.56" theta0="0.0" type1="CG2R63" type2="CG2R62" type3="NG2R61" type4="OG2D4"/>
<Improper k="251.04000000000002" theta0="0.0" type1="CG2R64" type2="CG2R62" type3="NG2R62" type4="NG2S3"/>
<Improper k="376.56" theta0="0.0" type1="CG2R63" type2="NG2R61" type3="NG2R62" type4="OG2D4"/>
<Improper k="2.5104" theta0="0.0" type1="NR1" type2="CPH1" type3="CPH2" type4="CN7B"/>
<Improper k="2.5104" theta0="0.0" type1="NR1" type2="CPH2" type3="CPH1" type4="CN7B"/>
<Improper k="167.36" theta0="0.0" type1="CN1A" type2="NN1" type3="CN3" type4="ON1"/>
<Improper k="167.36" theta0="0.0" type1="CN1A" type2="CN3" type3="NN1" type4="ON1"/>
<Improper k="5.0208" theta0="0.0" type1="NR1" type2="CPH1" type3="CPH2" type4="CN7B"/>
<Improper k="334.72" theta0="0.0" type1="CN1A" type2="NN1" type3="CN3" type4="ON1"/>
<Improper k="-20.92" theta0="0.0" type1="NN1" type2="CN1A" type3="HN1" type4="HN1"/>
<Improper k="4.184" theta0="0.0" type1="NN2" type2="CN3B" type3="CN3B" type4="HN2"/>
<Improper k="54.392" theta0="0.0" type1="CN3B" type2="NN2" type3="CN3" type4="HN3B"/>
<Improper k="108.784" theta0="0.0" type1="CN3B" type2="NN2" type3="CN3" type4="HN3B"/>
<Improper k="62.760000000000005" theta0="0.0" type1="CN3" type2="CN3B" type3="CN3A" type4="HN3B"/>
<Improper k="54.392" theta0="0.0" type1="CN3A" type2="CN3" type3="CN3" type4="HN3B"/>
<Improper k="54.392" theta0="0.0" type1="CN3B" type2="CN3" type3="NN2" type4="HN3B"/>
<Improper k="4.184" theta0="0.0" type1="NN2" type2="CN3C" type3="CN3C" type4="HN2"/>
<Improper k="221.752" theta0="0.0" type1="CN3C" type2="NN2" type3="CN3" type4="HN6"/>
<Improper k="443.504" theta0="0.0" type1="CN3C" type2="NN2" type3="CN3" type4="HN6"/>
<Improper k="62.760000000000005" theta0="0.0" type1="CN3" type2="CN3C" type3="CN8" type4="HN6"/>
<Improper k="221.752" theta0="0.0" type1="CN3C" type2="CN3" type3="NN2" type4="HN6"/>
<Improper k="75.312" theta0="0.0" type1="CN8" type2="CN3" type3="CN3" type4="HN8"/>
<Improper k="145.6032" theta0="0.0" type1="N1" type2="HNT1" type3="HNT1" type4="CNT1"/>
<Improper k="37.656" theta0="0.0" type1="NG2S3" type2="CG2R64" type3="HGP4" type4="HGP4"/>
<Improper k="167.36" theta0="0.0" type1="CG2R64" type2="NG2R62" type3="CG2RC0" type4="NG2S3"/>
<Improper k="401.664" theta0="0.0" type1="OG2D2" type2="CG314" type3="OG2D2" type4="CG2O3"/>
<Improper k="301.248" theta0="0.0" type1="CG2O5" type2="CG2R61" type3="CG311" type4="OG2D3"/>
<Improper k="301.248" theta0="0.0" type1="CG2O5" type2="CG2O3" type3="CG2R61" type4="OG2D3"/>
......@@ -108591,11 +108594,9 @@
<Improper k="401.664" theta0="0.0" type1="C" type2="O" type3="NH1" type4="CTL2"/>
<Improper k="502.08000000000004" theta0="0.0" type1="C" type2="CTL2" type3="NHL" type4="O"/>
<Improper k="83.68" theta0="0.0" type1="NHL" type2="C" type3="CTL1" type4="H"/>
<Improper k="376.56" theta0="0.0" type1="CPB" type2="CPA" type3="CPB" type4="CT2"/>
<Improper k="376.56" theta0="0.0" type1="CPB" type2="CPB" type3="CPA" type4="CT3"/>
<Improper k="376.56" theta0="0.0" type1="CPB" type2="CPA" type3="CPB" type4="CT3"/>
<Improper k="753.12" theta0="0.0" type1="CPB" type2="CPA" type3="CPB" type4="CT2"/>
<Improper k="753.12" theta0="0.0" type1="CPB" type2="CPB" type3="CPA" type4="CT3"/>
<Improper k="376.56" theta0="0.0" type1="CPB" type2="CPB" type3="CPA" type4="CE1"/>
<Improper k="376.56" theta0="0.0" type1="CPB" type2="CPB" type3="CPA" type4="CT2"/>
<Improper k="87.02720000000001" theta0="0.0" type1="CPA" type2="NPH" type3="CPA" type4="CPB"/>
<Improper k="169.87040000000002" theta0="0.0" type1="NPH" type2="CPA" type3="CPB" type4="CPB"/>
<Improper k="76.5672" theta0="0.0" type1="NPH" type2="CPA" type3="CPM" type4="CPA"/>
......@@ -108604,9 +108605,13 @@
<Improper k="574.8816" theta0="0.0" type1="NPH" type2="CPA" type3="CPA" type4="FE"/>
<Improper k="83.68" theta0="0.0" type1="NH1" type2="C" type3="CT" type4="H"/>
<Improper k="502.08000000000004" theta0="0.0" type1="C" type2="CT" type3="NH1" type4="O"/>
<Improper k="83.68" theta0="0.0" type1="NH1" type2="CC" type3="CT" type4="H"/>
<Improper k="83.68" theta0="0.0" type1="NH1" type2="CD" type3="CT" type4="H"/>
<Improper k="502.08000000000004" theta0="0.0" type1="C" type2="CT" type3="NH2" type4="O"/>
<Improper k="502.08000000000004" theta0="0.0" type1="C" type2="CT" type3="NH3" type4="O"/>
<Improper k="502.08000000000004" theta0="0.0" type1="C" type2="CT" type3="N" type4="O"/>
<Improper k="502.08000000000004" theta0="0.0" type1="C" type2="CT" type3="NP" type4="O"/>
<Improper k="297.064" theta0="0.0" type1="C" type2="CT3" type3="N" type4="O"/>
<Improper k="297.064" theta0="0.0" type1="C" type2="CT2" type3="N" type4="O"/>
<Improper k="7.9496" theta0="3.141592653589793" type1="H" type2="H" type3="NH2" type4="CAP"/>
<Improper k="334.72" theta0="0.0" type1="PX" type2="OX1" type3="OX1" type4="ON2"/>
</CustomTorsionForce>
<CMAPTorsionForce>
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment