Date: Thu Dec 04 2003 - 19:54:15 CST
(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
(2) In NAMD program, I find I can do MD at constant temperature and pressure with
Langevin dynamics. Whether is there any other method to do MD at constant
temperature and pressure ? How to set those parameter?
Thanks a lot for your information!
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