Re: [gmx-users] Replica exchange shell script

Sukit Leekumjorn wrote: Dear GMX users; I have a question about running replica exchange MD on parallel machines. Current, I am able to run a single job in parallel using Gromacs 3.3 official version. To submitted and run this job I have to have a shell script. My question is how to write

[gmx-users] Replica exchange shell script

Dear GMX users; I have a question about running replica exchange MD on parallel machines. Current, I am able to run a single job in parallel using Gromacs 3.3 official version. To submitted and run this job I have to have a shell script. My question is how to write a shell script to submi

Re: [gmx-users] Plz. Unsubscribe me

To unsubsribe the list is by the web interface. http://www.gromacs.org/mailman/listinfo/gmx-users Hope you were happy here... Yang Y shailza singh wrote: Dear Friends, I wish to unsubscribe myself from user's list of GROMACS. Thanx n enjoy simulation!!! shailza. --

[gmx-users] Plz. Unsubscribe me

Dear Friends, I wish to unsubscribe myself from user's list of GROMACS. Thanx n enjoy simulation!!! shailza. Jiyo cricket on Yahoo! India cricket Yahoo! Messenger Mobile Stay in touch with your buddies all the time.___ gmx-users mailing list

Re: [gmx-users] distance constraints

All, Since we're on this subject, I would just like to gripe about this requirement that, in order to apply restraints (distance, angle, dihedral) between atoms, the atoms must be in the same 'molecule' definition in a GROMACS topology file. It's rather inconvenient. For example, I ran some calcul

Re: [gmx-users] Problem with PME

Minimization generally works fine for me with PME, so I would suspect either the system topology/coordinates or the GROMACS installation, rather than a bug. I do steepest descents minimization with PME all the time. David On 2/22/06, Daniela S. Mueller <[EMAIL PROTECTED]> wrote: > hi s., > > as

[gmx-users] Unsubscrib from users-list

Dear Friends, I need to withdrawn my email from the users-list. Thank you very much for your support and wish you enjoy Gromacs's discussion. Regards, SUN ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-

Re: [gmx-users] pressure scaling and hard drive space

Hi Brian, if you are using Berendsen pressure coupling (and your system is in the equilibration phase) try increasing tau-p. Regards. Pedro. Anyone know how to turn off those pesky "pressure scaling is greater than 1%" error messages? Instead of crashing, my simulations keep running with e

Re: [gmx-users] pressure scaling and hard drive space

Brian Stephenson wrote: Anyone know how to turn off those pesky "pressure scaling is greater than 1%" error messages? Instead of crashing, my simulations keep running with errors and I keep running out of hard drive space when the simulation keeps sending out the warnings over and over again.