RE: Maximum Timestep for NAMD

From: Bennion, Brian (bennion1_at_llnl.gov)
Date: Thu Feb 07 2019 - 14:41:57 CST

Hello,

The first thing to consider is why the 1-2 fs timestep is most often used.
You might also consider various accelerated MD methods and coarse grained MD.

Brian


From: owner-namd-l_at_ks.uiuc.edu <owner-namd-l_at_ks.uiuc.edu> On Behalf Of Alex Saad-Falcon
Sent: Thursday, February 7, 2019 12:25 PM
To: namd-l_at_ks.uiuc.edu
Subject: namd-l: Maximum Timestep for NAMD

Hi all,

What is the maximum acceptable timestep for NAMD? I would like to run longer (1ns to 1ms) simulations, and I am wondering how much I can increase the timestep (to 10fs or 100fs) without detracting terribly from accuracy. What do I need to consider?

Thanks,

Alex

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