AMBER Archive (2005)

Subject: AMBER: How to deal with the problem that a molecule go out the virtual box in vaccum

From: Li Su (suli_at_msu.edu)
Date: Tue Aug 23 2005 - 12:37:38 CDT

Dear Amber User,

I'm trying to simulate a molecule in vacuum using amber for comparison. But
it always goes beyond the virtual box. For some reason, I don't want to rm
the translational and rotational motion of center-of-mass too often.
In that case, what can I do then? PS: Is there a way for me to set the size
of the virtual box?

 

Best,
Li Su

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu