From: yxiong_at_mail.ccnu.edu.cn
Date: Sat Dec 06 2003 - 02:58:36 CST
Dear sir,
I have known how to do a constrained MD simulation on water molecules before
a normal MD simulation. I think I can realize it with two MD calcualtion. The
first is to only do a constrained MD simulation on water molecules seting restart
files, then use the restart file continue to a normal MD simulation.
However, whether can these two steps be done in one step(in one *.conf file)?
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Dear sir,
(1)I am doing a MD for a protein with water box, if I want to do a constrained MD
simulation (with SHAKE algorithm) for a few picoseconds on water molecules before
a normal MD simulation, how should I set these according parameter in *.conf
file?
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