From: Jun Zhang (coolrainbow_at_yahoo.cn)
Date: Mon Jun 21 2010 - 08:13:01 CDT
I am performing a multi-tep md, first contrain the protein and relax the water by running for 1ns, then switch on SMD running for 1ns. In my .conf file I wrote
However, when the NAMD arrived at SMD on, it failed:
TCL: Setting parameter SMD to off
FATAL ERROR: Setting parameter SMD from script failed!
Does this mean I cannot do this in a single MD run and must continue another MD by .restart file? If not, how can I set this? Thank you in advance.
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