[gmx-users] Topolgen and topolbuild

[Sergio Manzetti]

Thanks which of the CHARMM FFs from GMX library is correct for a fluorinated molecule? 



Sergio Manzetti 

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From: "Justin Lemkul" <jalemkul at vt.edu> 
To: "gmx-users" <gmx-users at gromacs.org> 
Sent: Wednesday, October 4, 2017 12:41:50 PM 
Subject: Re: [gmx-users] Topolgen and topolbuild 

On 10/4/17 6:09 AM, Sergio Manzetti wrote: 
> Hi Stephane. Thanks for that. I have tried it, however it generates a str file, and from there how to generate the GMX ITP is unknown. 
> 
> Is there a tutorial that shows how to generate ITP from STR? 

Use our conversion script: 

http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs 

-Justin 

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Justin A. Lemkul, Ph.D. 
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