[gmx-users] no output dgdl file

[Justin A. Lemkul]

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:
> 
>  
> 
>  
> 

-- 
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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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