[AMBER] constant pH MD question

From: Michael Shokhen <michael.shokhen.biu.ac.il>
Date: Thu, 29 Jun 2017 09:17:58 +0000

Dear Amber experts,

I have Amber16 and Amber Tools16.
I need to simulate by constant pH MD complex of protein
with ligands containing phosphonic and phosphate
functional groups like structural examples presented in figure below.
Unfortunately I didn’t find in amber documents and tutorials how to prepare
for constant pH MD input files containing such functional groups.
Your help highly appreciated.

Thank you,
Michael

[cid:5878e43b-68e1-447c-9aa4-eb0655daf19e]








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Received on Thu Jun 29 2017 - 02:30:02 PDT