AMBER Archive (2003)

Subject: Re: AMBER: vlimit?

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Sun Dec 21 2003 - 22:04:40 CST

> I couldn't get my dynamics
> going because "vlimit exceeded" and "Coordinate
> resetting (SHAKE) cannot be accomplished".
>
> ntx = 1, irest = 0,
> temp0 = 263.15, tempi = 263.15,

You are cold-starting at high temperature. See the FAQ on
equilibration.

Bill Ross

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