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Urea topology problem
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integrator = md | |
dt = 0.00002 | |
nsteps = 60000 | |
nstxout = 0 | |
nstvout = 0 | |
nstlog = 50 | |
nstenergy = 50 | |
nstxtcout = 50 | |
vdw-type = cut-off | |
rlist = 0.9 | |
coulombtype = pme | |
rcoulomb = 0.9 | |
rvdw = 0.9 | |
; dispcorr = enerpres ; Not sure about disp corrections... | |
tcoupl = v-rescale | |
tc-grps = System | |
ref_t = 300 | |
tau_t = 0.1 | |
pcoupl = berendsen | |
compressibility = 4.5e-5 | |
ref_p = 1.0 | |
;pcoupltype = anisotropic | |
;compressibility = 4.5e-5 4.5e-5 4.5e-5 0.0 0.0 0.0 | |
;ref_p = 1.0 1.0 1.0 0.0 0.0 0.0 | |
;gen_vel = yes | |
;gen_temp = 300 | |
constraints = none | |
;constraints = all-bonds | |
;constraints = all-angles |
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[ defaults ] | |
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ | |
1 2 no 0.5 0.5 | |
[ atomtypes ] | |
H H 1 1.00794 0.333 A 0.0 0.0 | |
C C 6 12.0107 0.142 A 0.004886848836 1.358954496e-05 | |
O O 8 15.9994 -0.39 A 0.0023639044 1.58986881e-06 | |
N N 7 14.0067 -0.542 A 0.003352757409 3.95095129e-06 | |
[ moleculetype ] | |
URE 1 | |
[ atoms ] | |
1 N 1 URE N1 1 -0.542 | |
2 C 1 URE C2 1 0.142 | |
3 O 1 URE O3 1 -0.39 | |
4 N 1 URE N4 1 -0.542 | |
5 H 1 URE H5 1 0.333 | |
6 H 1 URE H6 1 0.333 | |
7 H 1 URE H7 1 0.333 | |
8 H 1 URE H8 1 0.333 | |
[ bonds ] | |
1 2 1 0.135 10300000.0 | |
2 3 1 0.1265 13100000.0 | |
2 4 1 0.135 10300000.0 | |
1 5 1 0.1 18700000.0 | |
1 6 1 0.1 18700000.0 | |
4 7 1 0.1 18700000.0 | |
4 8 1 0.1 18700000.0 | |
[ angles ] | |
2 1 5 1 120.0 390 | |
2 1 6 1 120.0 390 | |
5 1 6 1 120.0 445 | |
1 2 3 1 121.4 690 | |
1 2 4 1 117.2 636 | |
3 2 4 1 121.4 690 | |
2 4 7 1 120.0 390 | |
2 4 8 1 120.0 390 | |
7 4 8 1 120.0 445 | |
[ dihedrals ] | |
4 7 8 2 2 0.0 0.051 | |
1 5 6 2 2 0.0 0.051 | |
2 1 4 3 2 0.0 0.051 | |
[ dihedrals ] | |
3 2 1 5 1 180.0 41.8 2 | |
3 2 4 8 1 180.0 41.8 2 | |
[ system ] | |
Generated by chemlab | |
[ molecules ] | |
URE 1 |
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Generated by chemlab | |
8 | |
1URE N1 1 0.117 -0.062 -0.000 | |
1URE C2 2 0.000 0.005 -0.000 | |
1URE O3 3 0.000 0.127 0.000 | |
1URE N4 4 -0.117 -0.062 -0.000 | |
1URE H5 5 0.201 -0.014 -0.000 | |
1URE H6 6 0.117 -0.159 0.000 | |
1URE H7 7 -0.117 -0.159 -0.000 | |
1URE H8 8 -0.201 -0.014 0.000 | |
2.00000 2.00000 2.00000 |
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