On 9/6/13 12:48 PM, Golshan Hejazi wrote:
Dear Rafael,
Thanks for your reply.
Yes, I did follow the link. This means that the system is not equilibrated
well. I tried to perform some more minimization but it seems that steepest
decent have already minimized it well.
Therefore I decided to pe
: Thursday, September 5, 2013 12:19 AM
Subject: Re: [gmx-users] simulation explode while switching from NVT to NPT
Did you follow the link in the error message?
On Wed, Sep 4, 2013 at 7:17 PM, Golshan Hejazi wrote:
Hi everyone,
>
>I am simulating a system of paracetamol crystal in e
Did you follow the link in the error message?
On Wed, Sep 4, 2013 at 7:17 PM, Golshan Hejazi wrote:
> Hi everyone,
>
> I am simulating a system of paracetamol crystal in ethanol solvent. I used
> pdb2gmx to generate the topology and gro file and I minimized the system
> using steepest decent. As
Hi everyone,
I am simulating a system of paracetamol crystal in ethanol solvent. I used
pdb2gmx to generate the topology and gro file and I minimized the system using
steepest decent. As long as I perform NVT simulations at any temperature, the
simulations goes on! But as soon as I switch from
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