From: Prakash Saud (prakashsaud41_at_gmail.com)
Date: Sun Feb 10 2019 - 09:59:51 CST
Is the free energy of organic molecule increases of decreases with
On Fri, Feb 8, 2019 at 8:54 PM Aravinda Munasinghe <aravinda1879_at_gmail.com>
> You can try using Hydrogen Mass Repartitioning scheme to increase time
> step (from 2fs --> 4fs ). Refer to the following paper for more information.
> If you wanna do this, you can use parmed within ambertools to get
> corresponding namd input files.
> Aravinda Munasinghe
> On Thu, Feb 7, 2019, 3:25 PM Alex Saad-Falcon <alexsaadfalcon_at_gmail.com
>> 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?
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