David A Case писал 15.11.2017 15:26:
> On Wed, Nov 15, 2017, Saikat Pal wrote:
>
>> Dear Amber community,I want to work using Deep Eutectic Solvent
>> Choline
>> chloride and Urea (1:2) mixture.So for this work, I want to take
>> Gaff-forcefield. For urea, I have followed geometry optimization then
>> antechamber.From antechamber, I have got prepc and frcmod file.But In
>> amber manual 2015 page no -47, there is also file present as
>> frcmod.urea
>> in solvents models.My Question is to do this DES work for urea, Should
>> I load All three file : .prepc, .frcmod (both from antechamber) and
>> frcmod.urea (from solvents.lib)?Please Help me out.
>
> I would recommend sticking with gaff, and ignoring the frcmod.urea
> file. That
> way, you have a consistent approach. Note that it may still not be
> accurate
> enough to provide accurate thermoynamics for a fluid mixture, and you
> should
> consult the literature to see what force fields others have used (and
> perhaps
> optimized) for urea-based solvents.
>
> Also: be sure to use gaff2 and parmchk2: these are likely to be better
> suited
> for liquid properties than the gaff version 1.x (no guarantees,
> however.)
>
> ...good luck....dac
>
>
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Received on Wed Nov 15 2017 - 06:30:03 PST
