[gmx-users] martini coarse-grained
x.periole at rug.nl
Tue Apr 10 14:46:22 CEST 2012
Where did you find the topology?
On Apr 10, 2012, at 10:44 AM, dina dusti wrote:
> Dear GROMACS Specialists,
> I have doubt about definition of tiofen ring in MARTINI CG force
> field. May I ask you to help me, Please?
> I defined if as: SC4 and SC5, that SC5 is as S-C-C and SC4 is as C-
> C. Is it right?
> Or should I change SC5 to C-S-C for .gro file?
> And my definition of tiofen in .itp file it is as followed , Please
> say me that is it right?
> ;;;;;; TIOFEN
> ; molname nrexcl
> TIO 1
> ; id type resnr residu atom cgnr charge
> 1 SC4 1 TIO SI1 1 0
> 2 SC5 1 TIO SI2 2 0
> ; i j funct length
> 1 2 1 0.27
> Because I for benzene see a triangle in ngmx program, but for this
> see a line. Please help me to correction of mistakes.
> Thank you very much in advance.
> Best Regards
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