AMBER Archive (2003)

Subject: problem of mass center

From: yuan bo (yuanbous_at_yahoo.com)
Date: Wed Mar 12 2003 - 21:06:32 CST

Dear Amber users
I know that NDFMIN and NSCM options are to remove
motion of mass center. But I would like to know what
position them should be used in. Because in some MD
references (mainly for amber4 and amber 5 version),
removal of mass center often be found in computational
methods. Now I use Amber 6 and simulate protein in
non-aqueous solvent with periodic condition. Should I
use the two option? in equilibration or in production
simulation?
Thanks in advance
yb

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