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 <tsje...@gmail.com>:

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, <rar...@ens-cachan.fr> 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 <lina.lastn...@gmail.com>: > On Thu, Feb 9, 2012 at 8:44 PM,
 <rarora@ens-cachan.f...
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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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Portable: +33 (0) 6 23 85 12 46

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