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| 3:20:36 PM PDT - Wed, Jul 24th 2013 |
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Hi, I'm working on a QMMM calculation and would like to change some vdw parameters of Mg2+ (included in QM part) from the original amber parameters provided. So what I need to do is create an amber.par file in the nwchem format, change original parameters to the new ones, AND then place this file to the directory I would like to run prepare directive task, right? So the new parameters will be used instead of the old ones??
Any comments are very welcome.
Best,
Tee
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