Re: [gmx-users] coupling to water bath

Quoting Xavier Periole <[EMAIL PROTECTED]>: > > You do not want to couple the whole system to one bath. Due to the > exchange of kinetic energy between water and protein you'll end up > with a frozen protein and warm water. > > This is simply due to the different behavior of the water and the > pr

Re: [gmx-users] coupling to water bath

On Sat, 15 Dec 2007 21:58:37 -0500 "Justin A. Lemkul" <[EMAIL PROTECTED]> wrote: Quoting pragya chohan <[EMAIL PROTECTED]>: Dear Users I have a system in of protein with in bound chlorine ion. I also added Na ion to the system to neutralize charge on system. I have to couple the system to w

RE: [gmx-users] coupling to water bath

thanks its done. Please read my mail on problem with npt.> Date: Sun, 16 Dec 2007 21:50:33 +1100> From: [EMAIL PROTECTED]> To: gmx-users@gromacs.org> Subject: Re: [gmx-users] coupling to water bath> > pragya chohan wrote:> > how can we do that?> > The same way

Re: [gmx-users] coupling to water bath

pragya chohan wrote: how can we do that? The same way you make any index file - see http://wiki.gromacs.org/index.php/Index_File Mark ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please searc

RE: [gmx-users] coupling to water bath

how can we do that?> Date: Sun, 16 Dec 2007 19:55:30 +1100> From: [EMAIL PROTECTED]> To: gmx-users@gromacs.org> Subject: Re: [gmx-users] coupling to water bath> > pragya chohan wrote:> > Dear Users> > I have a system in of protein with in bound chlorine ion.

Re: [gmx-users] coupling to water bath

pragya chohan wrote: Dear Users I have a system in of protein with in bound chlorine ion. I also added Na ion to the system to neutralize charge on system. I have to couple the system to water bath. can i couple protein chlorine and Na together and solvent separately? or should i couple protei

Re: [gmx-users] coupling to water bath

Quoting pragya chohan <[EMAIL PROTECTED]>: > > Dear Users > I have a system in of protein with in bound chlorine ion. I also added Na ion > to the system to neutralize charge on system. I have to couple the system to > water bath. can i couple protein chlorine and Na together and solvent > separat

[gmx-users] coupling to water bath

Dear Users I have a system in of protein with in bound chlorine ion. I also added Na ion to the system to neutralize charge on system. I have to couple the system to water bath. can i couple protein chlorine and Na together and solvent separately? or should i couple protein and chlorine togethe