/Documentation/Terminology/Periodic_Boundary_Conditions
Cara
Date: Fri, 15 May 2015 12:02:31 +0530
From: debashis.sah...@gmail.com
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] CH3CN solvents breaking the periodic box
Dear Justin,
I have decreased the box size
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] CH3CN solvents breaking the periodic box
Dear Justin,
I have decreased the box size than previous box case.
Now
I have mentioned coupling between the system and the rest of mix solvent
and ion. The trajectory of the MD is better
: [gmx-users] CH3CN solvents breaking the periodic box
Dear Justin,
I have decreased the box size than previous box case. Now
I have mentioned coupling between the system and the rest of mix solvent
and ion. The trajectory of the MD is better than the earlier in this new
box
debashis.sah...@gmail.com
wrote:
Thanks Justin for your valuable answer..
--
From: Justin Lemkul jalem...@vt.edu
Sent: 4/19/2015 8:48 PM
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] CH3CN solvents breaking the periodic box
On 4/18/15 2:33 AM, Debashis
On 4/18/15 2:33 AM, Debashis Sahu wrote:
Dear Gromacs users,
I have faced the simulation problem in CH3CN
solvent box. The box is broken in the NPT simulations and the solvent
molecules also scatter. The trajectory and the pdb file is attached. I can
not
Dear Gromacs users,
I have faced the simulation problem in CH3CN
solvent box. The box is broken in the NPT simulations and the solvent
molecules also scatter. The trajectory and the pdb file is attached. I can
not understand why the simulation is not running well. If
