[gmx-users] no output dgdl file

[Emanuel Birru]

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
GROMACS

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.  

 

Cheers,

 

-----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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