[gmx-users] CHARMM-GUI files give error in Gromacs

[gozde ergin]

Ok I will. Thank you very much Justin.
> On 02 Sep 2016, at 16:58, Justin Lemkul <jalemkul at vt.edu> wrote:
> 
> 
> 
> On 9/2/16 10:44 AM, Justin Lemkul wrote:
>> 
>> 
>> On 9/2/16 10:43 AM, gozde ergin wrote:
>>> Ok I understand. I did exactly same thing for another molecule (SDS) and
>>> everything is working without any error.
>>> But I do not know what should I do with cis-pinonic.
>>> 
>> 
>> If you upload a tarball of all the GROMACS files provided by CHARMM-GUI, I will
>> take a quick look.
>> 
> 
> Contact the CHARMM-GUI developers. The problem is that the parameters specific to the cis-pinonic acid present in lig/lig.prm have not been included when the force field was converted, so only parameters in the ligand that are taken from the parent force field are present.  So their conversion script has a bug.
> 
> -Justin
> 
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> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
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