Re: Maximum Timestep for NAMD

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
temperature?

On Fri, Feb 8, 2019 at 8:54 PM Aravinda Munasinghe <aravinda1879_at_gmail.com>
wrote:

> You can try using Hydrogen Mass Repartitioning scheme to increase time
> step (from 2fs --> 4fs ). Refer to the following paper for more information.
> https://pubs.acs.org/doi/10.1021/ct5010406
> If you wanna do this, you can use parmed within ambertools to get
> corresponding namd input files.
> Best,
> Aravinda Munasinghe
>
> On Thu, Feb 7, 2019, 3:25 PM Alex Saad-Falcon <alexsaadfalcon_at_gmail.com
> wrote:
>
>> 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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