Re: Error in PMF Calculations

From: HEMANTH H 18310019 (hemanth.h_at_iitgn.ac.in)
Date: Tue Apr 23 2019 - 07:06:06 CDT

I'm trying to calculate the PMF for the absorption of a molecule on a
graphene sheet. The system is unable to sample the region near the sheet. I
had raised the question once before in the forum but was unable to get a
concise answer regarding the error. I have double checked that the
transition coordinate definition is right.
Please find attached my input scripts. Any help in this regard would be
highly appreciated.

abf_configuration file : https://ufile.io/hklj9sbn
input pdb file: https://ufile.io/mgali80k

On Thu, Apr 4, 2019 at 10:51 AM HEMANTH H 18310019 <hemanth.h_at_iitgn.ac.in>
wrote:

> Dear all,
>
> I'm trying to calculate the PMF for the absorption of a molecule on a
> graphene sheet. The calculation is run for 100 ns, but the sampling in the
> region near the sheet is zero or very negligible even after running the
> simulation for an extended time ( ~200 ns). I also tried setting the window
> size to the region that was not being sampled, but that also didn't help.
> Any help in this regard would be highly appreciated.
>
> --
> *Hemanth H 18310019*
> Research Scholar
> IIT Gandhinagar
>

-- 
*Hemanth H 18310019*
Research Scholar
IIT Gandhinagar

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