[gmx-users] topology file
mark.j.abraham at gmail.com
Mon Jan 23 15:50:02 CET 2017
There's not enough information here for anyone to help you (and you can't
attach files to send to the list). Why didn't you find the generated
topologies useful? Why do you care about CYSH?
On Mon, Jan 23, 2017 at 10:46 AM RAHUL SURESH <drrahulsuresh at gmail.com>
> I have tried Ligpargen to generate topology for a molecule and I dont find
> it useful. And totally unaware how to use topolgen or topolbuild.
> Now I am trying to craft my topology manually. I would like to get some
> [ CYSH ]
> [ atoms ]
> N opls_238 -0.500 1
> H opls_241 0.300 1
> CA opls_224B 0.140 1
> HA opls_140 0.060 1
> CB opls_206 0.060 2
> HB1 opls_140 0.060 2
> HB2 opls_140 0.060 2
> SG opls_200 -0.335 3
> HG opls_204 0.155 3
> C opls_235 0.500 4
> O opls_236 -0.500 4
> here how to determine these forcefields?
> NOTE: I have attached the itp file generated online.
> *Rahul Suresh*
> *Research Scholar*
> *Bharathiar University*
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