[AMBER] help in minimization

From: Robin Jain <robinjain.chem.gmail.com>
Date: Tue, 27 Jan 2015 20:59:34 +0530

dear all,
I am simulating a system having a organic molecule in water. I want help in
energy minimization step. I want to know that what must be the value of
MAXCYC and NCYC. I used MAXCYC 200000 and NCYC 150000 so that the rms value
be smaller than drms default value (1.0E-4). Am i right or wrong, please
suggest .

Robin Jain
AMBER mailing list
Received on Tue Jan 27 2015 - 07:30:02 PST
Custom Search