AMBER Archive (2008)

Subject: AMBER: Constant pH simulation force field

From: Soonmin Jang (bioaction_at_gmail.com)
Date: Sat Sep 27 2008 - 04:13:51 CDT

Dear amber users,

I am trying to run constant pH peptide simulation with amber9 using GB
solvation. As I know, the force field for constant pH simulation is ff99SB.
But I noticed in the manual that other force field (such as ff96, ff03, etc)
with GB solvation might be OK as long as it satisfies the pKa value of
target titrating residues.
So, I wonder if I can use force field other than ff99SB for this purpose as
long as it maintains correct pKa values.
Thank you very much.

SJ

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