[AMBER] Confusion in urea Model

From: Saikat Pal <saikatpaliitg.yahoo.com>
Date: Wed, 15 Nov 2017 06:47:53 +0000 (UTC)

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.
Thanks and Regards,Saikat
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Received on Tue Nov 14 2017 - 23:00:03 PST
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