[gmx-users] Topology files for OPLSAA and RESP charges

Mark Abraham mark.abraham at anu.edu.au
Sun May 23 18:40:52 CEST 2010

----- Original Message -----
From: "Tanos C. C. Franca" <tanos at ime.eb.br>
Date: Monday, May 24, 2010 1:03
Subject: [gmx-users] Topology files for OPLSAA and RESP charges
To: gmx-users at gromacs.org

>    Dear GROMACS users,
>    I'm trying to start running jobs using RESP charges 
> and OPLSAA force field but I am facing problems to generate the 
> RESP charges and the topology files for the OPLSAA force field. 
> Does someone knows a software to calculate the RESP charges for 
> the ligands and/or, also, to generate the .itp files for OPLSAA ?

The general advice is here: http://www.gromacs.org/Documentation/How-tos/Parametrization. I am not aware of an OPLSAA-specific helper tool. Be wary of presupposing that use of RESP is correct for OPLSAA.


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