[gmx-users] martini coarse-grained
dinadusti at yahoo.com
Tue Apr 10 10:44:57 CEST 2012
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?
; molname nrexcl
; 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.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users