Hello Yuvraj,
Did you take a look at the constant pH tutorials as well? If not, here are the links:
http://ambermd.org/tutorials/advanced/tutorial18/index.htm
http://jswails.wikidot.com/explicit-solvent-constant-ph-md
Best,
Vinícius Wilian D. Cruzeiro
PhD Candidate
Department of Chemistry, Physical Chemistry Division
University of Florida, United States
Voice: +1(352)846-1633
________________________________
From: Yuvraj Singh <ys3382.nyu.edu>
Sent: Monday, June 17, 2019 11:58 AM
To: amber.ambermd.org
Subject: [AMBER] Constant pH simulation of PyroPhosphate in Explicit solvent
Dear All,
I am trying to simulate a single Pyrophosphate molecule in TIP3P water
under a constant pH (like 7). I read through the manual I understand how
it's done for different peptides, I'm just not sure how to begin with this
particular molecule.
Thank you,
Yuvraj
Yuvraj Singh
Hocky Research Group
Department of Chemistry
New York University
https://urldefense.proofpoint.com/v2/url?u=http-3A__hockygroup.hosting.nyu.edu_&d=DwICAg&c=sJ6xIWYx-zLMB3EPkvcnVg&r=vg8iTdivJL1PEwCvcH8P2DFF-Rtc9lAQvIqnaSWm1Pc&m=P8Fse49eqpdz4eNQxnXrkTVmlIihqZEcFaJOZeRSU08&s=sgC0F-hQWAO3RY3FpOUJgKiG0C56RJCBSTb2nSX8VW4&e=
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
https://urldefense.proofpoint.com/v2/url?u=http-3A__lists.ambermd.org_mailman_listinfo_amber&d=DwICAg&c=sJ6xIWYx-zLMB3EPkvcnVg&r=vg8iTdivJL1PEwCvcH8P2DFF-Rtc9lAQvIqnaSWm1Pc&m=P8Fse49eqpdz4eNQxnXrkTVmlIihqZEcFaJOZeRSU08&s=qE55AJgNNK-Q3hF1sK8aMeILI67XPsKqhsCe8MxIBII&e=
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jun 17 2019 - 11:00:02 PDT
