On Thu, Apr 03, 2008, Sergio Wong wrote:
>
> I'm running an mmpbsa calculation that includes the entropy
> contribution via NMODE. Because my system is relatively large, I
> occassionally run into memory allocation problems. To avoid this, I set
> the NMODE input keyword imem = 1. That is, it would not compute eigen
> vectors are computed. Since the mmpbsa.pl script creates an input
> indicating nvect=0 (no eigen vectors should be calculated), I assume this
> should yield the same results. Is this correct?
Sounds correct to me. Of course, you can test on a system small enough to do
it both ways.
...dac
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Fri Apr 18 2008 - 21:16:39 PDT
