[gmx-users] Force field For Protein-Ligand Complex

neha bharti nehabharty123 at gmail.com
Mon Feb 2 09:36:10 CET 2015

Hello All

I have to perform molecular dynamics simulation of protein-ligand complex
in water.
Initially I tried using gromos force field but there is some problem in its
ligand itp file which is generated by PRODRG server. I also tried it with
the help of ATB but again its giving error.

Can I use CHARMM 27 or Charmm 36 force field for the same. Is there any
reference paper??

Please help.

With Regards
Neha Bharti

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