On Sun, Dec 21, 2014, Sylvester Tumusiime wrote:
>
> I would like to make changes inthe values of the Hydrogen charge and
> Oxygen-Vsite displacement values in the TIP4P and TIP3P water models in
> order to do some MD runs.
> I suspect in order to do this i may need to access one of the solvents
> files. However, am not sure which is the right file to do this.
> I would appreciate assistance in determining the file and location of these
> values.
Look in $AMBERHOME/dat/leap/lib/solvents.cmd. You can make changes there,
then re-run this through tleap ("tleap -f solvents.cmd") to create a new
solvents.lib file, which can then be loaded into tleap.
(Keep a backup copy of the original solvents.cmd and solvents.lib files, or
modify solvents.cmd to write its output to a new filename.)
...good luck...dac
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Received on Mon Dec 22 2014 - 05:30:03 PST
