[gmx-users] freeze atoms
inmuno_cl at yahoo.com
Thu Feb 24 22:37:35 CET 2005
Dear gromacs list:
Conserning with a question that I have readen about freeze vrs. constraint. I am running a molecular simulation with a part of a polimerase ( I have made a cut into the protein) and for that reason I froze the backbone of the protein. The problem is that Gromacs couldnt finish the dinamic simlution because there was an error in the cut-off parameters, it seems that the problem was with the pbc, nstlist and pressure scale.
My question is How can I improve that?, I have put all cut-off =0 and the molecular dinamics is runinng with pbc= no, but actually I dont know if it is correct
Any idea will be accepted
Thanks in advance
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