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Unverified Commit 8dd60914 authored by Tristan Croll's avatar Tristan Croll Committed by GitHub
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Merge pull request #3 from openmm/master 

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wrappers/python/tests/systems/ala_ala_ala.crd 0 → 100644
View file @ 8dd60914
* NONE *
* DATE: 9/ 5/19 10:32: 5 CREATED BY USER: peastman
*
33
1 1 ALA N 0.02400 -0.10300 -0.10100 AAL 1 0.00000
2 1 ALA HT1 0.02700 -1.13200 -0.23900 AAL 1 0.00000
3 1 ALA HT2 -0.80500 0.16300 0.47100 AAL 1 0.00000
4 1 ALA HT3 -0.05900 0.38400 -1.01900 AAL 1 0.00000
5 1 ALA CA 1.24700 0.37500 0.63600 AAL 1 0.00000
6 1 ALA HA 0.81400 0.86100 1.49500 AAL 1 0.00000
7 1 ALA CB 2.05700 -0.77200 1.28900 AAL 1 0.00000
8 1 ALA HB1 3.13600 -0.75200 1.03200 AAL 1 0.00000
9 1 ALA HB2 1.99000 -0.64100 2.39500 AAL 1 0.00000
10 1 ALA HB3 1.65600 -1.78200 1.06300 AAL 1 0.00000
11 1 ALA C 1.95600 1.57900 0.03600 AAL 1 0.00000
12 1 ALA O 1.21900 2.52500 -0.20100 AAL 1 0.00000
13 2 ALA N 3.28900 1.63100 -0.20200 AAL 2 0.00000
14 2 ALA HN 3.93900 0.86800 -0.17400 AAL 2 0.00000
15 2 ALA CA 3.99000 2.90900 -0.21500 AAL 2 0.00000
16 2 ALA HA 3.74200 3.44000 0.69500 AAL 2 0.00000
17 2 ALA CB 3.66200 3.80200 -1.43400 AAL 2 0.00000
18 2 ALA HB1 4.19200 4.77800 -1.35800 AAL 2 0.00000
19 2 ALA HB2 3.95600 3.31100 -2.38200 AAL 2 0.00000
20 2 ALA HB3 2.57700 4.02700 -1.46700 AAL 2 0.00000
21 2 ALA C 5.48700 2.65400 -0.12800 AAL 2 0.00000
22 2 ALA O 5.88900 1.48900 -0.13700 AAL 2 0.00000
23 3 ALA N 6.27500 3.73300 -0.03700 AAL 3 0.00000
24 3 ALA HN 5.96300 4.69100 -0.02800 AAL 3 0.00000
25 3 ALA CA 7.70700 3.80200 0.06800 AAL 3 0.00000
26 3 ALA HA 8.16000 3.41800 -0.83300 AAL 3 0.00000
27 3 ALA CB 8.23300 3.09300 1.33300 AAL 3 0.00000
28 3 ALA HB1 9.34200 3.14900 1.35600 AAL 3 0.00000
29 3 ALA HB2 7.83500 3.59300 2.24000 AAL 3 0.00000
30 3 ALA HB3 7.92300 2.03000 1.33200 AAL 3 0.00000
31 3 ALA C 8.01800 5.32300 0.13600 AAL 3 0.00000
32 3 ALA OT1 7.03200 6.11900 0.12700 AAL 3 0.00000
33 3 ALA OT2 9.21900 5.69200 0.18800 AAL 3 0.00000
wrappers/python/tests/systems/charmm-solvated/envi.str 0 → 100644
View file @ 8dd60914
* STREAM FILE FOR ENVIRONMENT
*
set nat ?NATC
set app
!We're exploiting what is arguably a bug in the parser. On the left hand side,
!the quotes have priority, so NAT is correctly substituted. On the right hand
!side, the ? has priority and NATC" (sic) is not a valid substitution...
if "@NAT" ne "?NATC" if @nat ne 0 set app append
READ RTF CARD @{app}
* Constructed Based on Stream File from CGenff
*
36 1
MASS -1 CCX2 12.01100 C
MASS -1 HCX2 1.00800 H
MASS -1 OCX1 15.99940 O
MASS -1 HOX1 1.00800 H
MASS -1 CCX3 12.01100 C
MASS -1 HCX3 1.00800 H
MASS -1 HT 1.00800 H
MASS -1 OT 15.99940 O
MASS -1 CLA 35.45000 CL
MASS -1 POT 39.09830 K
DEFA FIRS NONE LAST NONE
AUTO ANGLES DIHE DRUDE
RESI OCOH 0.000 ! PARAM_PENALTY=0.0000 ; CHARGE_PENALTY=0.0000
GROUP ! CHARGE CH_PENALTY
ATOM C1 CCX2 0.050 ! 0.000
ATOM H11 HCX2 0.090 ! 0.000
ATOM H12 HCX2 0.090 ! 0.000
ATOM O1 OCX1 -0.649 ! 0.000
ATOM HO1 HOX1 0.420 ! 0.000
ATOM C2 CCX2 -0.181 ! 0.000
ATOM H21 HCX2 0.090 ! 0.000
ATOM H22 HCX2 0.090 ! 0.000
ATOM C3 CCX2 -0.180 ! 0.000
ATOM H31 HCX2 0.090 ! 0.000
ATOM H32 HCX2 0.090 ! 0.000
ATOM C4 CCX2 -0.180 ! 0.000
ATOM H41 HCX2 0.090 ! 0.000
ATOM H42 HCX2 0.090 ! 0.000
ATOM C5 CCX2 -0.180 ! 0.000
ATOM H51 HCX2 0.090 ! 0.000
ATOM H52 HCX2 0.090 ! 0.000
ATOM C6 CCX2 -0.180 ! 0.000
ATOM H61 HCX2 0.090 ! 0.000
ATOM H62 HCX2 0.090 ! 0.000
ATOM C7 CCX2 -0.180 ! 0.000
ATOM H71 HCX2 0.090 ! 0.000
ATOM H72 HCX2 0.090 ! 0.000
ATOM C8 CCX3 -0.270 ! 0.000
ATOM H81 HCX3 0.090 ! 0.000
ATOM H82 HCX3 0.090 ! 0.000
ATOM H83 HCX3 0.090 ! 0.000
BOND H12 C1
BOND H31 C3
BOND H51 C5
BOND H71 C7
BOND H42 C4
BOND H22 C2
BOND H62 C6
BOND H82 C8
BOND C1 H11
BOND C1 C2
BOND C1 O1
BOND C3 C2
BOND C3 C4
BOND C3 H32
BOND C5 C4
BOND C5 C6
BOND C5 H52
BOND C7 C6
BOND C7 C8
BOND C7 H72
BOND H83 C8
BOND C2 H21
BOND C4 H41
BOND C6 H61
BOND C8 H81
BOND HO1 O1
RESI TIP3 0.000
GROUP
ATOM OH2 OT -0.834
ATOM H1 HT 0.417
ATOM H2 HT 0.417
BOND OH2 H1 OH2 H2 H1 H2 ! the last bond is needed for shake
ANGLE H1 OH2 H2 ! required
DONOR H1 OH2
DONOR H2 OH2
ACCEPTOR OH2
PATCHING FIRS NONE LAST NONE
RESI POT 1.00 ! Potassium Ion
GROUP
ATOM POT POT 1.00
PATCHING FIRST NONE LAST NONE
RESI CLA -1.00 ! Chloride Ion
GROUP
ATOM CLA CLA -1.00
PATCHING FIRST NONE LAST NONE
END
READ PARA CARD FLEX @{APP}
* PARAMETERS FOR ENVIR
*
ATOMS
MASS -1 CCX2 12.01100 ! CGENFF_PRM
MASS -1 HCX2 1.00800 ! CGENFF_PRM
MASS -1 OCX1 15.99940 ! CGENFF_PRM
MASS -1 HOX1 1.00800 ! CGENFF_PRM
MASS -1 CCX3 12.01100 ! CGENFF_PRM
MASS -1 HCX3 1.00800 ! CGENFF_PRM
MASS -1 HT 1.00800 ! CGENFF_PRM
MASS -1 OT 15.99940 ! CGENFF_PRM
MASS -1 CLA 35.45000 ! CGENFF_PRM
MASS -1 POT 39.09830 ! CGENFF_PRM
BONDS
CCX2 CCX2 222.500 1.5300 ! CGENFF_PRM
CCX2 CCX3 222.500 1.5280 ! CGENFF_PRM
CCX2 OCX1 428.000 1.4200 ! CGENFF_PRM
CCX2 HCX2 309.000 1.1110 ! CGENFF_PRM
CCX3 HCX3 322.000 1.1110 ! CGENFF_PRM
OCX1 HOX1 545.000 0.9600 ! CGENFF_PRM
HT HT 0.0 1.5139 ! CGENFF_PRM
HT OT 450.000 0.9572 ! CGENFF_PRM
ANGLES
CCX2 CCX2 CCX2 58.350 113.6000 11.160 2.5610 ! CGENFF_PRM
CCX2 CCX2 CCX3 58.000 115.0000 8.000 2.5610 ! CGENFF_PRM
CCX2 CCX2 OCX1 75.700 110.1000 ! CGENFF_PRM
CCX2 CCX2 HCX2 26.500 110.1000 22.530 2.1790 ! CGENFF_PRM
CCX3 CCX2 HCX2 34.600 110.1000 22.530 2.1790 ! CGENFF_PRM
OCX1 CCX2 HCX2 45.900 108.8900 ! CGENFF_PRM
HCX2 CCX2 HCX2 35.500 109.0000 5.400 1.8020 ! CGENFF_PRM
CCX2 CCX3 HCX3 34.600 110.1000 22.530 2.1790 ! CGENFF_PRM
HCX3 CCX3 HCX3 35.500 108.4000 5.400 1.8020 ! CGENFF_PRM
CCX2 OCX1 HOX1 50.000 106.0000 ! CGENFF_PRM
HT OT HT 55.000 104.5200 ! CGENFF_PRM
DIHEDRALS
CCX2 CCX2 CCX2 CCX2 0.0645 2 0.00 ! CGENFF_PRM
CCX2 CCX2 CCX2 CCX2 0.1497 3 180.00 ! CGENFF_PRM
CCX2 CCX2 CCX2 CCX2 0.0946 4 0.00 ! CGENFF_PRM
CCX2 CCX2 CCX2 CCX2 0.1125 5 0.00 ! CGENFF_PRM
CCX2 CCX2 CCX2 CCX3 0.1505 2 0.00 ! CGENFF_PRM
CCX2 CCX2 CCX2 CCX3 0.0813 3 180.00 ! CGENFF_PRM
CCX2 CCX2 CCX2 CCX3 0.1082 4 0.00 ! CGENFF_PRM
CCX2 CCX2 CCX2 CCX3 0.2039 5 0.00 ! CGENFF_PRM
CCX2 CCX2 CCX2 OCX1 0.1950 3 0.00 ! CGENFF_PRM
CCX2 CCX2 CCX2 HCX2 0.1950 3 0.00 ! CGENFF_PRM
CCX3 CCX2 CCX2 HCX2 0.1800 3 0.00 ! CGENFF_PRM
OCX1 CCX2 CCX2 HCX2 0.1950 3 0.00 ! CGENFF_PRM
HCX2 CCX2 CCX2 HCX2 0.2200 3 0.00 ! CGENFF_PRM
CCX2 CCX2 CCX3 HCX3 0.1600 3 0.00 ! CGENFF_PRM
HCX2 CCX2 CCX3 HCX3 0.1600 3 0.00 ! CGENFF_PRM
CCX2 CCX2 OCX1 HOX1 1.1300 1 0.00 ! CGENFF_PRM
CCX2 CCX2 OCX1 HOX1 0.1400 2 0.00 ! CGENFF_PRM
CCX2 CCX2 OCX1 HOX1 0.2400 3 0.00 ! CGENFF_PRM
HCX2 CCX2 OCX1 HOX1 0.1800 3 0.00 ! CGENFF_PRM
IMPROPERS
NONBONDED nbxmod 5 atom cdiel fshift vatom vdistance vfswitch -
cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5
CCX2 0.0 -0.0560 2.0100 0.0 -0.0100 1.9000 ! CGENFF_PRM
HCX2 0.0 -0.0350 1.3400 ! CGENFF_PRM
OCX1 0.0 -0.1921 1.7650 ! CGENFF_PRM
HOX1 0.0 -0.0460 0.2245 ! CGENFF_PRM
CCX3 0.0 -0.0780 2.0500 0.0 -0.0100 1.9000 ! CGENFF_PRM
HCX3 0.0 -0.0240 1.3400 ! CGENFF_PRM
HT 0.0 -0.0460 0.2245 ! CGENFF_PRM
OT 0.0 -0.1521 1.7682 ! CGENFF_PRM
POT 0.0 -0.0870 1.76375 ! CGENFF_PRM
CLA 0.0 -0.1500 2.27 ! CGENFF_PRM
NBFIX
POT CLA -0.114236 4.081 ! CGENFF_PRM
HBOND CUTHB 0.5
END
wrappers/python/tests/systems/charmm-solvated/isa_wat.3_kcl.m14.psf 0 → 100644
View file @ 8dd60914
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wrappers/python/tests/systems/charmm-solvated/m14.prm 0 → 100755
View file @ 8dd60914
* PRM File generated from CGenFF STR
*
ATOMS
MASS -1 NG2S3 14.00700 ! CGENFF_PRM
MASS -1 CG2R61 12.01100 ! CGENFF_PRM
MASS -1 CG2RC0 12.01100 ! CGENFF_PRM
MASS -1 NG2R50 14.00700 ! CGENFF_PRM
MASS -1 CG2R53 12.01100 ! CGENFF_PRM
MASS -1 NG2R51 14.00700 ! CGENFF_PRM
MASS -1 HGP4 1.00800 ! CGENFF_PRM
MASS -1 HGR61 1.00800 ! CGENFF_PRM
MASS -1 HGR52 1.00800 ! CGENFF_PRM
BONDS
CG2R53 NG2R50 400.000 1.3200 ! CGENFF_PRM
CG2R53 NG2R51 320.000 1.3740 ! CGENFF_PRM
CG2R53 HGR52 340.000 1.0900 ! CGENFF_PRM
CG2R61 CG2R61 305.000 1.3750 ! CGENFF_PRM
CG2R61 CG2RC0 300.000 1.3600 ! CGENFF_PRM
CG2R61 NG2R51 400.000 1.4200 ! CGENFF_PRM
CG2R61 NG2S3 400.000 1.3900 ! CGENFF_PRM
CG2R61 HGR61 340.000 1.0800 ! CGENFF_PRM
CG2RC0 CG2RC0 360.000 1.3850 ! CGENFF_PRM
CG2RC0 NG2R50 310.000 1.3650 ! CGENFF_PRM
CG2RC0 NG2R51 300.000 1.3750 ! CGENFF_PRM
NG2S3 HGP4 488.000 1.0000 ! CGENFF_PRM
ANGLES
NG2R50 CG2R53 NG2R51 100.000 113.0000 ! CGENFF_PRM
NG2R50 CG2R53 HGR52 39.000 124.8000 ! CGENFF_PRM
NG2R51 CG2R53 HGR52 40.000 122.2000 ! CGENFF_PRM
CG2R61 CG2R61 CG2R61 40.000 120.0000 35.000 2.4162 ! CGENFF_PRM
CG2R61 CG2R61 CG2RC0 50.000 120.0000 ! CGENFF_PRM
CG2R61 CG2R61 NG2R51 60.000 121.0000 ! CGENFF_PRM
CG2R61 CG2R61 NG2S3 60.000 121.0000 ! CGENFF_PRM
CG2R61 CG2R61 HGR61 30.000 120.0000 22.000 2.1525 ! CGENFF_PRM
CG2RC0 CG2R61 HGR61 30.000 120.0000 22.000 2.1460 ! CGENFF_PRM
CG2R61 CG2RC0 CG2RC0 50.000 120.0000 ! CGENFF_PRM
CG2R61 CG2RC0 NG2R50 130.000 130.0000 ! CGENFF_PRM
CG2R61 CG2RC0 NG2R51 130.000 132.6000 ! CGENFF_PRM
CG2RC0 CG2RC0 NG2R50 100.000 110.0000 ! CGENFF_PRM
CG2RC0 CG2RC0 NG2R51 100.000 105.7000 ! CGENFF_PRM
CG2R53 NG2R50 CG2RC0 120.000 103.8000 ! CGENFF_PRM
CG2R53 NG2R51 CG2R61 40.000 127.0000 ! PENALTY= 2.5
CG2R53 NG2R51 CG2RC0 100.000 107.2000 ! CGENFF_PRM
CG2R61 NG2R51 CG2RC0 40.000 127.0000 ! PENALTY= 1.0
CG2R61 NG2S3 HGP4 60.000 111.6000 ! CGENFF_PRM
HGP4 NG2S3 HGP4 31.000 117.0000 ! CGENFF_PRM
DIHEDRALS
NG2R51 CG2R53 NG2R50 CG2RC0 14.0000 2 180.00 ! CGENFF_PRM
HGR52 CG2R53 NG2R50 CG2RC0 5.2000 2 180.00 ! CGENFF_PRM
NG2R50 CG2R53 NG2R51 CG2R61 6.0000 2 180.00 ! PENALTY= 47.5
NG2R50 CG2R53 NG2R51 CG2RC0 6.0000 2 180.00 ! CGENFF_PRM
HGR52 CG2R53 NG2R51 CG2R61 0.0000 2 180.00 ! PENALTY= 32.0
HGR52 CG2R53 NG2R51 CG2RC0 5.6000 2 180.00 ! CGENFF_PRM
CG2R61 CG2R61 CG2R61 CG2R61 3.1000 2 180.00 ! CGENFF_PRM
CG2R61 CG2R61 CG2R61 CG2RC0 3.0000 2 180.00 ! CGENFF_PRM
CG2R61 CG2R61 CG2R61 NG2R51 5.0000 2 180.00 ! CGENFF_PRM
CG2R61 CG2R61 CG2R61 NG2S3 5.0000 2 180.00 ! CGENFF_PRM
CG2R61 CG2R61 CG2R61 HGR61 4.2000 2 180.00 ! CGENFF_PRM
CG2RC0 CG2R61 CG2R61 NG2S3 5.0000 2 180.00 ! PENALTY= 1.5
CG2RC0 CG2R61 CG2R61 HGR61 3.0000 2 180.00 ! CGENFF_PRM
NG2R51 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! CGENFF_PRM
NG2S3 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! CGENFF_PRM
HGR61 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! CGENFF_PRM
CG2R61 CG2R61 CG2RC0 CG2RC0 3.0000 2 180.00 ! CGENFF_PRM
CG2R61 CG2R61 CG2RC0 NG2R50 1.5000 2 180.00 ! CGENFF_PRM
CG2R61 CG2R61 CG2RC0 NG2R51 3.0000 2 180.00 ! CGENFF_PRM
HGR61 CG2R61 CG2RC0 CG2RC0 3.0000 2 180.00 ! CGENFF_PRM
HGR61 CG2R61 CG2RC0 NG2R50 0.8000 2 180.00 ! CGENFF_PRM
HGR61 CG2R61 CG2RC0 NG2R51 3.0000 2 180.00 ! CGENFF_PRM
CG2R61 CG2R61 NG2R51 CG2R53 0.2000 1 0.00 ! PENALTY= 2.5
CG2R61 CG2R61 NG2R51 CG2R53 1.1000 2 180.00 ! PENALTY= 2.5
CG2R61 CG2R61 NG2R51 CG2R53 0.6000 3 0.00 ! PENALTY= 2.5
CG2R61 CG2R61 NG2R51 CG2RC0 0.2000 1 0.00 ! PENALTY= 1.0
CG2R61 CG2R61 NG2R51 CG2RC0 1.1000 2 180.00 ! PENALTY= 1.0
CG2R61 CG2R61 NG2R51 CG2RC0 0.6000 3 0.00 ! PENALTY= 1.0
CG2R61 CG2R61 NG2S3 HGP4 1.3500 2 180.00 ! CGENFF_PRM
CG2R61 CG2RC0 CG2RC0 CG2R61 3.0000 2 180.00 ! CGENFF_PRM
CG2R61 CG2RC0 CG2RC0 NG2R50 1.5000 2 180.00 ! CGENFF_PRM
CG2R61 CG2RC0 CG2RC0 NG2R51 1.5000 2 180.00 ! CGENFF_PRM
NG2R50 CG2RC0 CG2RC0 NG2R51 10.0000 2 180.00 ! CGENFF_PRM
CG2R61 CG2RC0 NG2R50 CG2R53 15.0000 2 180.00 ! CGENFF_PRM
CG2RC0 CG2RC0 NG2R50 CG2R53 6.0000 2 180.00 ! CGENFF_PRM
CG2R61 CG2RC0 NG2R51 CG2R53 19.0000 2 180.00 ! CGENFF_PRM
CG2R61 CG2RC0 NG2R51 CG2R61 0.5000 2 180.00 ! PENALTY= 47.5
CG2RC0 CG2RC0 NG2R51 CG2R53 6.0000 2 180.00 ! CGENFF_PRM
CG2RC0 CG2RC0 NG2R51 CG2R61 1.5000 2 180.00 ! PENALTY= 49.0
IMPROPERS
NG2S3 HGP4 HGP4 CG2R61 -2.5000 0 0.00 ! CGENFF_PRM
NONBONDED nbxmod 5 atom cdiel fshift vatom vdistance vfswitch -
cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5
NG2S3 0.0 -0.2000 1.8500 ! CGENFF_PRM
CG2R61 0.0 -0.0700 1.9924 ! CGENFF_PRM
CG2RC0 0.0 -0.0990 1.8600 ! CGENFF_PRM
NG2R50 0.0 -0.2000 1.8500 ! CGENFF_PRM
CG2R53 0.0 -0.0200 2.2000 ! CGENFF_PRM
NG2R51 0.0 -0.2000 1.8500 ! CGENFF_PRM
HGP4 0.0 -0.0460 0.2245 ! CGENFF_PRM
HGR61 0.0 -0.0300 1.3582 ! CGENFF_PRM
HGR52 0.0 -0.0460 0.9000 ! CGENFF_PRM
NBFIX
HBOND CUTHB 0.5
END
\ No newline at end of file
wrappers/python/tests/systems/charmm-solvated/m14.rtf 0 → 100755
View file @ 8dd60914
* Constructed Based on Stream File from CGenff
*
36 1
MASS -1 NG2S3 14.00700 N
MASS -1 CG2R61 12.01100 C
MASS -1 CG2RC0 12.01100 C
MASS -1 NG2R50 14.00700 N
MASS -1 CG2R53 12.01100 C
MASS -1 NG2R51 14.00700 N
MASS -1 HGP4 1.00800 H
MASS -1 HGR61 1.00800 H
MASS -1 HGR52 1.00800 H
DEFA FIRS NONE LAST NONE
AUTO ANGLES DIHE DRUDE
RESI M14 0.000 ! PARAM_PENALTY=49.0000 ; CHARGE_PENALTY=28.5710
GROUP ! CHARGE CH_PENALTY
ATOM N1 NG2S3 -0.838 ! 0.620
ATOM C1 CG2R61 0.004 ! 0.598
ATOM C2 CG2R61 -0.190 ! 0.000
ATOM C3 CG2R61 -0.328 ! 21.664
ATOM C4 CG2RC0 0.099 ! 21.730
ATOM C5 CG2RC0 0.474 ! 1.670
ATOM N2 NG2R50 -0.717 ! 2.375
ATOM C6 CG2R53 0.130 ! 25.244
ATOM N3 NG2R51 0.090 ! 28.571
ATOM C7 CG2R61 0.109 ! 27.814
ATOM C8 CG2R61 -0.116 ! 0.851
ATOM C9 CG2R61 -0.115 ! 0.000
ATOM C10 CG2R61 -0.115 ! 0.000
ATOM C11 CG2R61 -0.115 ! 0.000
ATOM C12 CG2R61 -0.116 ! 0.851
ATOM C13 CG2R61 -0.367 ! 0.598
ATOM H1 HGP4 0.382 ! 0.000
ATOM H2 HGP4 0.382 ! 0.000
ATOM H3 HGR61 0.196 ! 0.000
ATOM H4 HGR61 0.195 ! 0.000
ATOM H5 HGR52 0.131 ! 12.362
ATOM H6 HGR61 0.115 ! 0.000
ATOM H7 HGR61 0.115 ! 0.000
ATOM H8 HGR61 0.115 ! 0.000
ATOM H9 HGR61 0.115 ! 0.000
ATOM H10 HGR61 0.115 ! 0.000
ATOM H11 HGR61 0.250 ! 0.000
BOND N1 C1
BOND N1 H1
BOND N1 H2
BOND C1 C13
BOND C1 C2
BOND C2 C3
BOND C2 H3
BOND C3 C4
BOND C3 H4
BOND C4 N3
BOND C4 C5
BOND C5 N2
BOND C5 C13
BOND N2 C6
BOND C6 H5
BOND C6 N3
BOND N3 C7
BOND C7 C8
BOND C7 C12
BOND C8 H6
BOND C8 C9
BOND C9 H7
BOND C9 C10
BOND C10 H8
BOND C10 C11
BOND C11 C12
BOND C11 H9
BOND C12 H10
BOND C13 H11
IMPR N1 H2 H1 C1
END
wrappers/python/tests/systems/gpcr.cif 0 → 100644
View file @ 8dd60914
This source diff could not be displayed because it is too large. You can view the blob instead.
wrappers/python/tests/systems/ions.pdb
View file @ 8dd60914
CRYST1 12.009 12.338 11.510 90.00 90.00 90.00 P 1
ATOM 1 SOD SOD I 1 -5.844 1.432 3.239 1.00 0.00 ION NA
ATOM 2 CLA CLA I 2 -5.605 -3.153 1.213 1.00 0.00 ION CL
ATOM 2 CLA CLA I 2 -5.605 -1.153 1.213 1.00 0.00 ION CL
END
\ No newline at end of file
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