[gmx-users] interaction energy of bulk TIP3P

Hi All I simulated a cubic box of 2180 TIP3P water molecules using gmx 3.3 and PME for 400 ps and extracted the interaction energy of a randomly picked water molecule with rest of the system. Simulation was done at 298K and 1bar and usual procedure for generating a water box and equilibration

[gmx-users] make hole question

Hello gmx, I have a quick question: with what distribution of gromacs the mdrun make hole works? Cu bine, Andrei ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at

Re: [gmx-users] make hole question

3.1.4 or previous - Original Message - From: Andrei Neamtu [EMAIL PROTECTED] To: gmx-users@gromacs.org Sent: Saturday, November 17, 2007 11:29 PM Subject: [gmx-users] make hole question Hello gmx, I have a quick question: with what distribution of gromacs the mdrun make hole

Re: [gmx-users] interaction energy of bulk TIP3P

Hi All I simulated a cubic box of 2180 TIP3P water molecules using gmx 3.3 and PME for 400 ps and extracted the interaction energy of a randomly picked water molecule with rest of the system. Simulation was done at 298K and 1bar and usual procedure for generating a water box and

[gmx-users] Re: Re: Re: [gmx-usersCreating .top, .gro, .ndx, .itp files for TIP5Pwater

QUESTION WITHDRAWN QUESTION WITHDRAWN ***88 I think, I must use the command editconf *.gro bt dodecahedron d 0.5 o *.gro to generate the box of desired length. I didn't notice this command, hence was the confusion. Sorry for the disturbance and I