Hello all,
I read through the entire mailing list to find answers to my question,
but I need some more confirmation from experts.
There are only 3 frcmod.ionsjc_*** files in amber12/data/leap/parm.
Only for TIP3P, SPC/E, and TIP4P/Ew water.
I am wondering that water models other than these could not be used for a
charged solute,
for which some counterions should be added to set the system neutral.
Are the combinations such as "ff12SB + SPC/Fw" or "ff02 + POL3" or "ff02EP +
POL3" acceptable
without proper modified parameters for ions?
If so, which frcmod or parameter files should be loaded for ions?
Seongeun
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Received on Thu Aug 29 2013 - 05:00:03 PDT
