[gmx-users] query against box collapsed in case of tightly bound ligand

devawati dutta devawatidutta at gmail.com
Sat Feb 26 12:20:17 CET 2011

Dear Sir,
                 Thank you for your suggestion regarding coulomb type and
LIE method. I have successfully done the job. But now I am facing another
type of problem. I am performing
                 simulation of a protein ligand complex where the ligand is
sitting deep inside the grrove of the protein. When  I have done the
molecular dynamic simulation , its
                 showing an error as : Number of grid cells is zero.
probably the system and the box collpased. I have searched through the
mailing list, but I failed to get a proper
                 answer. I have run the simulation in discovery studio and
the simulation was successfully done.Please suggest me in this regard.

Your's sincerely
Devawati Dutta
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