[gmx-users] Topolgen and topolbuild

[Sergio Manzetti]

PS: generate ITP from STR without CHARMM GUI 


Sergio Manzetti 

[ http://www.fjordforsk.no/logo_hr2.jpg ] 

[ http://www.fjordforsk.no/ | Fjordforsk AS ] [ http://www.fjordforsk.no/ |   ] 
Midtun 
6894 Vangsnes 
Norge 
Org.nr. 911 659 654 
Tlf: +47 57695621 
[ http://www.oekolab.com/ | Økolab  ] | [ http://www.nanofact.no/ | Nanofactory  ] | [ http://www.aq-lab.no/ | AQ-Lab  ] | [ http://www.phap.no/ | FAP ] 



From: "ABEL Stephane" <Stephane.ABEL at cea.fr> 
To: "gromacs org gmx-users" <gromacs.org_gmx-users at maillist.sys.kth.se> 
Sent: Wednesday, October 4, 2017 12:15:19 PM 
Subject: [gmx-users] Topolgen and topolbuild 

Hi 

if your molecule is a ligand, you could use ParamChem (https://cgenff.paramchem.org/) 

Stéphane 

---------------------------------------------------------------------- 

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 

[ http://www.fjordforsk.no/logo_hr2.jpg ] 

[ http://www.fjordforsk.no/ | Fjordforsk AS ] [ http://www.fjordforsk.no/ | ] 
Midtun 
6894 Vangsnes 
Norge 
Org.nr. 911 659 654 
Tlf: +47 57695621 
[ http://www.oekolab.com/ | ?kolab? ] | [ http://www.nanofact.no/ | Nanofactory? ] | [ http://www.aq-lab.no/ | AQ-Lab? ] | [ http://www.phap.no/ | FAP ] 
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