On Thu, Aug 10, 2017, Saikat Pal wrote:
> In my system PDB (created by packmol) all water is WAT,there is no such
> HOH.For spce water model which command should i use ??::
> HOH = SPC
> WAT = SPC loadamberparams frcmod.spce
> or
> WAT=SPCloadamberparams frcmod.spce
>
> Is this necessary HOH=SPC command for my system pdb??
1. Don't be afraid to experiment and see what happens with your system.
2. Look at leaprc.water.spce for the recommended commands. The idea
there is to (try to) avoid all the commands listed above. Just type
"source leaprc.water.spce"
3. If there are no HOH residues in your system, then setting HOH=SPC has
no effect. (But as suggested in point 1: try it out!)
....dac
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Received on Thu Aug 10 2017 - 10:30:02 PDT
