[gmx-users] no output dgdl file
Justin A. Lemkul
jalemkul at vt.edu
Thu Mar 24 05:01:09 CET 2011
Emanuel Birru wrote:
> 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?
>
>
The manual states that Fourier dihedrals can have any of their coefficients
perturbed, but this does not appear to actually be implemented. Please file a
redmine issue so that it can be fixed.
-Justin
>
> 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:
>
>
>
>
>
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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