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

[zyduscadila]

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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