Re: [AMBER] Really Weird Problem with Replica Exchange

From: Carlos Simmerling <carlos.simmerling.gmail.com>
Date: Wed, 9 Apr 2014 13:47:23 -0400

Jason- either I don't understand what you meant (and others may be confused
too), or this isn't what you meant to write. Doesn't a rigid water have 6
DOF? compared to 9 for a flexible water...

On Wed, Apr 9, 2014 at 1:42 PM, Jason Swails <jason.swails.gmail.com> wrote:

>
> Since each rigid water adds only 1 additional degree of freedom, you
> have an extra 800 water molecules in some system compared to the input
> you gave to the REMD generator. This is quite a bit...
>
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Apr 09 2014 - 11:00:05 PDT
Custom Search