[gmx-users] Re:help!!! "can not fix pbc"
fuwei at adrik.bchs.uh.edu
Mon Feb 23 02:55:01 CET 2004
I use GROMACS3.2. I also check energy and temprature, both of them are
OK. I think, maybe the structure is not well optimized, so I use cg
algorithm continue optimize the strucre (set emtol = 300), but this time,
when I heat the protein, it generates the step?.pdb coordinate. How shold
I fix this?
In addition, I set pressure with following parameter:
Pcoupl = berendsen
tau_p = 1
compressibility = 4.5e-5
ref_p = 1.0
Since I already optimize the system well, why it still geneartes
Thanks for your help,
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