[gmx-users] Re: Only Ligand(Without Receptor) MD Simulation with solvent(other than water.)

[Baptiste Demoulin]

Hi,

You have to add an entry for the DRG residue in "aminoacids.rtp", in the
gromos folder. Instructions on this can be found in the GROMACS manual
http://www.gromacs.org/Documentation/How-tos/Adding_a_Residue_to_a_Force_Field

Baptiste



2013/4/22 zyduscadila <haresh.ajani at zyduscadila.com>

> Dear Justin thanks for your email.
>
> I have tried those you mentioned in your email.
>
> I have submitted molecule of interest in PRODRG and got a DRG.itp or
> DRG.pdb
> file.
>
> I fired command pdb2gmx using DRG.pdb (obtained from PRODRG) using Gromos96
> 43a1 force field , but I received the follwoing fatel error:
>
> "Residue "DRG" not found in residue topology database".
>
> Let me know, how to handle this error ? please give me a brief step how to
> do this ?
>
> I hope you will give me a solution. Thanks in advance
>
> Thanks & Regards,
>
> HARESH AJANI
>
>
>
>
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