On Fri, Jan 25, 2013 at 7:49 AM, Vlad Cojocaru <
vlad.cojocaru.mpi-muenster.mpg.de> wrote:
> Hi Tom,
>
> We did some careful checking and indeed you were right .. For some
> reason the frcmod we were using for the Smith and Dang parameters (see
> below) was not overwriting the Aqvist parameters from the parm99.dat ...
> Weird is that this is only happening for K+, not for Na+, not for Cl-
> (these are correctly overwritten)....
>
> Below is the frcmod we are using .. If you or anybody else has any idea
> what could be the problem that this frcmod is not overwriting the
> original parm99.dat, please give us a hint ...
>
For what it's worth, the order that you load parameters in tleap matters.
If you are loading the ion parameters and then parm99.dat, the parameters
from parm99.dat will replace those from the frcmod, I believe.
If this is not the case, then we would almost certainly need to see the
commands and files you loaded/used exactly as you used them in order to
help.
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Fri Jan 25 2013 - 05:30:03 PST
