[AMBER] GLH with HE1

From: He, Amy via AMBER <amber.ambermd.org>
Date: Wed, 1 Feb 2023 23:23:58 +0000

Dear Amber Community,

I am using Amber 20 and I intend to use leaprc.protein.ff14SB as the source of parameters for the standard residues in my protein.

I have a quick question about simulating a protonated glutamate residue (GLH) with a proton on OE1. By default (in lib file “amino12.lib”, residue GLH has a proton named HE2 on OE2 and the configuration is syn.

If I want to simulate GLH with HE1, or the anti- conformational isomers, do I have to make the nonstandard residues myself? Or is there any existing lib and/or frcmod files I can use in complementary to ff14SB?

Many Thanks,

Amy He
Chemistry Graduate Teaching Assistant
Hadad Research Group
Ohio State University
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Received on Wed Feb 01 2023 - 15:30:03 PST
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