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@wesbarnett
Created April 15, 2015 13:51
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Neopentane TraPPE-UA topology
; 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
@kavini1995
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kavini1995 commented Jun 20, 2023

Hello @wesbarnett
Do you happen to have the topology file for Cyclopentane (C5H10) for TraPPE-UA force field?
Thank you.
Kavini

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