[AMBER] setting up a MD simulation using AMBER

From: Amber mail <amber.auc14.gmail.com>
Date: Wed, 15 Jul 2015 15:11:10 +0200

Dear AMBER users,

I appreciate if you could help me in setting up a MD simulation using AMBER
for the following

   1. CHARMM27 force field for proteins.
   2. Lengevin dynamics for all nonhydrogen atoms with a damping
   coefficient of 1ps^-1 was used in maintaining a constant temperature of
   310K throughout the system.
   3. Constant pressure of 1 atm was maintained using a Nosé–Hoover
   Langevin piston with a period of 100 fs and damping timescale of 50 fs.

How can I use this information in my control files?

Thanks in advance!

Best Regards,
AMBER mailing list
Received on Wed Jul 15 2015 - 06:30:02 PDT
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