[gmx-users] High temperature simulations

[Mustafa Toprakçý]

 Hi Erik,
 Could you show the way to put more strain on a bond cpnstraint in the
topology file?

Thanks,
Mustafa





 --- On Mon 03/03, Erik Lindahl < lindahl at stanford.edu > wrote:
From: Erik Lindahl [mailto: lindahl at stanford.edu]
To: gmx-users at gromacs.org
Date: Mon, 3 Mar 2003 16:14:37 -0800
Subject: Re: [gmx-users] High temperature simulations


On Monday, Mar 3, 2003, at 14:22 US/Pacific, Attila Borics wrote:

> Hi,
>
> Did anyone do simulations on elevated temperature (498K)?
> What should I be aware of when applying high T?
> Thanks

There shouldn't be any particular issues; the only "problem" you might 
run into is that the kinetic energies are going to be almost a factor 
two higher, so you will be putting more strain on bond constraining 
algorithms and the integrators - the obvious solution to this (if you 
have problems) is to reduce your timestep.

Cheers,

Erik

_______________________________________________
gmx-users mailing list
gmx-users at gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the 
www interface or send it to gmx-users-request at gromacs.org.


_______________________________________________
Join Excite! - http://www.excite.com
The most personalized portal on the Web!