Hi Tsjerk,
I have checked and re-checked the structure and it seems fine. I also
made sure to minimise the starting structure really well after
pdb2gmx. Although it did not achive required precision, but machine
precision instead.
Also, the problem starts with the NVT, before that everythings seems
to work fine.
Could there be any other source of error? I am not able to figure it out.
Many Thanks.
Quoting Tsjerk Wassenaar <[email protected]>:
Hi Rohit,
Have you checked the atoms around 3460? It seems there's something wrong
with your starting structure.
Cheers,
Tsjerk
On Feb 9, 2012 2:09 PM, <[email protected]> wrote:
Hi Lina,
I am sorry, I think I forgot to mention that I did perform energy
minimisation using Steep-Descent for 5000 steps, before NVT.
I was so engrossed in other details that I forgot to mention it!
Quoting lina <[email protected]>: > On Thu, Feb 9, 2012 at 8:44 PM,
<[email protected]...
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Rohit Arora
Laboratoire de Biologie et de Pharmacologie Génétique Appliquée (CNRS UMR
8113)
Ecole Normale Supérieure, Cachan
France
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