Dear sir,
Thank you for your suggestion.
Sylvester
> On Dec 22, 2014, at 7:30 AM, David A Case <case.biomaps.rutgers.edu> wrote:
>
>> 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 - 19:30:03 PST
