[gmx-users] gromacs.org_gmx-users Digest, Vol 162, Issue 9

ABEL Stephane Stephane.ABEL at cea.fr
Tue Oct 3 20:01:33 CEST 2017


In addition to my previous email

If you have all the parameters obtained from RESP and tleap program (mol2, frcmod and lib) you could use the ACPYPE program to obtain the itp file for GROMACS 

See  http://www.shourjya.thinkbiosolution.com/assigning-point-charges-to-non-standard-molecules-for-md-simulation/

and http://webapps.ccpn.ac.uk/acpype/

Good luck

Stéphane Abel, Ph.D.

Institut de Biologie Intégrative de la Cellule (I2BC)
Bat 528, Office 138C
Gif-sur-Yvette, F-91191 FRANCE
Phone (portable) : +33 6 49 37 70 60


Message: 3
Date: Tue, 3 Oct 2017 19:25:48 +0200 (CEST)
From: Sergio Manzetti <sergio.manzetti at fjordforsk.no>
To: gmx-users <gmx-users at gromacs.org>
Subject: [gmx-users] Tutorial
        <1499903584.16707185.1507051548537.JavaMail.zimbra at fjordforsk.no>
Content-Type: text/plain; charset=utf-8

Hi, is there a tutorial for importing fully charged non-peptid topologies for the AMBER FF ISBN type to GMX somewhere ?

Sergio Manzetti

Fjordforsk AS
6894 VangsnesNorge
Org.nr. 911 659 654
Tlf: +47 57695621?kolab  |  Nanofactory  |  AQ-Lab  |  FAP

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