[gmx-users] GPUs and umbrella sampling

have an idea before I start diving deeper into the issue, make mistakes and potentially write useless code. Thanks in advance for any advice. Guido Polles -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http

[gmx-users] Restraining water

Hi, I know it looks a little bit strange, but i was trying to restrain just some water in my system. Now, if i put something like [ position_restraints ] ; i funct fcxfcyfcz 11 1000 1000 1000 I put restraints on all the molecules. I thought about a tu

Re: [gmx-users] Ions and charge groups

little bug to me, but I'm not expert enough to be sure. >> > > Did you get any warnings from grompp that the names in the coordinate file > and topology did not match?  My guess is yes.  The [molecules] directive > must match the order of the coordinate file, otherwise the wrong

Re: [gmx-users] Ions and charge groups

you a lot for your help. Guido Guido Polles wrote: > Hi everybody, > > Sorry about this, but I'm pretty new to gromacs and I couldn't find > any clue about my problem in the archives or in the manual. > I'm using gromacs 4.5.1, and my system is a rather big syst

[gmx-users] Ions and charge groups

Hi everybody, Sorry about this, but I'm pretty new to gromacs and I couldn't find any clue about my problem in the archives or in the manual. I'm using gromacs 4.5.1, and my system is a rather big system (about 12x12x12) that includes a proteon, an atp molecule, water and some ions. I am using ffa