[gmx-users] no output dgdl file

Emanuel Birru Emanuel.Birru at monash.edu
Thu Mar 24 04:51:30 CET 2011

Thanks Justin,


I will revise my mdp file again and will give it a try once more. Can
you give me an idea on the following too.


I want to perform free energy calculation by changing the gd (dihedral
parameters) to fourier dihedral parameters for small molecules
(solutes). But I am getting the following error when I do grompp,  


Program grompp, VERSION 4.5.3

Source code file: topsort.c, line: 112


Fatal error:

Function type Fourier Dih. not implemented in ip_pert

For more information and tips for troubleshooting, please check the

website at http://www.gromacs.org/Documentation/Errors


Is there any simple solution for this or is it a source code error?


Here <http://hydra.pharm.monash.edu.au/md_project/penteg.top>  it is my
topology file.  




-----Original Message-----
From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org] On Behalf Of Justin A. Lemkul
Sent: Thursday, 24 March 2011 2:35 PM
To: Gromacs Users' List
Subject: Re: [gmx-users] no output dgdl file




Emanuel Birru wrote:



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