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April 15, 2015 13:51
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Neopentane TraPPE-UA topology
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; Include forcefield parameters | |
#include "trappeua.ff/forcefield.itp" | |
[ moleculetype ] | |
; Name nrexcl | |
Neopentane 3 | |
[ atoms ] | |
; nr type resnr residue atom cgnr charge mass typeB chargeB massB | |
; residue 1 NPA rtp NPA q 0.0 | |
1 CH3_C 1 NPA C1 1 0 15.035 ; qtot 0 | |
2 C_C 1 NPA C 1 0 12.011 ; qtot 0 | |
3 CH3_C 1 NPA C2 1 0 15.035 ; qtot 0 | |
4 CH3_C 1 NPA C3 1 0 15.035 ; qtot 0 | |
5 CH3_C 1 NPA C4 1 0 15.035 ; qtot 0 | |
#ifndef FLEXIBLE | |
[ constraints ] | |
#else | |
[ bonds ] | |
#endif | |
; ai aj funct c0 c1 c2 c3 | |
1 2 1 | |
2 3 1 | |
2 4 1 | |
2 5 1 | |
[ angles ] | |
; ai aj ak funct c0 c1 c2 c3 | |
1 2 3 1 | |
1 2 4 1 | |
1 2 5 1 | |
3 2 4 1 | |
3 2 5 1 | |
4 2 5 1 | |
; Include Position restraint file | |
#ifdef POSRES | |
#include "posre.itp" | |
#endif | |
; Include water topology | |
#include "trappeua.ff/tip4p2005.itp" | |
#ifdef POSRES_WATER | |
; Position restraint for each water oxygen | |
[ position_restraints ] | |
; i funct fcx fcy fcz | |
1 1 1000 1000 1000 | |
#endif | |
[ system ] | |
; Name | |
NEOPENTANE in water | |
[ molecules ] | |
; Compound #mols | |
Neopentane 1 | |
SOL 599 |
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Hello @wesbarnett
Do you happen to have the topology file for Cyclopentane (C5H10) for TraPPE-UA force field?
Thank you.
Kavini