On Wed, Jun 18, 2008, Daniel Roe wrote:
>
> Recently it was brought to my attention that when running a REMD job
> with nmropt>0 the temperature of each replica would remain the same
> even after exchanges occurred. I have found that this is because the
> modwt() routine in nmr.f resets values such as temp0 to their initial
> values if they were not changed. I am attaching a patch that addresses
> this issue by forcing modwt() to reinitialize values (like temp0)
> after exchanges. I have tested this with the most recent version of
> amber10 (patched through bugfix 6) and it seems to work fine. Please
> let me know if there are any issues.
Thanks...posted to the web, and also put into amber11 CVS.....dave
Received on Sun Jun 22 2008 - 06:07:21 PDT
