[gmx-users] Topolgen and topolbuild

[ABEL Stephane]

Hi Sergio

If you have the str file for your molecule, it is straightforward to obtain the itp, since you have all the parameters you need to construct a rtp files. You have to download the charmm ff parameters for gromacs available here 

http://mackerell.umaryland.edu/~kenno/cgenff/program.php#gromacs
http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs

Good luck

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Message: 1
Date: Wed, 4 Oct 2017 10:10:24 +0200 (CEST)
From: Sergio Manzetti <sergio.manzetti at fjordforsk.no>
To: gmx-users <gmx-users at gromacs.org>
Subject: [gmx-users] Topolgen and topolbuild
Message-ID:
<1029199322.16738012.1507104624251.JavaMail.zimbra at fjordforsk.no>
Content-Type: text/plain; charset=utf-8

Hi, I found these tow programs on GMX site, however they don't work. How can I generate a CHARMM topology to be used in GMX for a charged molecule?

Sergio Manzetti

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