AMBER Archive (2005)

Subject: Re: AMBER: Minimization of avg structure-SANDER Bomb

From: Vineet Pande (pande_vineet_at_hotmail.com)
Date: Thu Mar 17 2005 - 14:11:10 CST


Thanks Prof. Case:
I think the problem is with density, as I have averaged also the waters and
ions alongwith solute...
-Vineet

> >
> > I tried with constant volume:
>
> > check MAXPR in locmem.f
>
>Then you will have to increase the value of "maxpr" in locmem.f. For
>example,
>change the line:
>
> maxpr_float = natom * (cutoffnb + skinnb)**3 / 3.0d0
>
>to
>
> maxpr_float = natom * (cutoffnb + skinnb)**3 / 2.0d0
>
>and see if that helps. Is there anything unusual about your system that
>would
>lead to have a higher than normal density of atoms?
>
>...dac
>
>-----------------------------------------------------------------------
>The AMBER Mail Reflector
>To post, send mail to amber_at_scripps.edu
>To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu

_________________________________________________________________
Express yourself instantly with MSN Messenger! Download today it's FREE!
http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/

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