[gmx-users] Problem with running local pressure routine under Gromacs 3.0.2

Dear users, I am experimenting with local pressure routine available under Gromacs 3.0.2. I wanted to use re-run option on already converged trajectory. My trajectory has been generated by gromacs 3.2.1 version using lincs as a constraint, and in NPT ensemble, with PME. Now when I tried local

Re: [gmx-users] Freeze groups, energy group exclusions and partially frozen dihedrals

Jennifer Williams wrote: I have two questions about Freeze groups I have a large residue made up of SiO2 (like quartz). I also have organic surface groups (imagine a propyl chain) which are anchored to the surface of my large silica structure. I have decided to freeze my silica structure (al

Re: [gmx-users] Determination of heat capacity of water at constant pressure

Justin A. Lemkul wrote: Lum Nforbi wrote: Dear All, Can someone give me an explanation of how to calculate the heat capacity of water at constant pressure after completion of the mdrun? Use g_energy; heat capacity is printed when Temperature is analyzed. Does not mean it is correct..

Re: [gmx-users] Determination of heat capacity of water at constant pressure

Lum Nforbi wrote: Dear All, Can someone give me an explanation of how to calculate the heat capacity of water at constant pressure after completion of the mdrun? Use g_energy; heat capacity is printed when Temperature is analyzed. -Justin Thank you, Lum --

Re: [gmx-users] Sphingomyelin topologies to GROMACS

Very, very useful!! Thankyou Justin!! 2009/11/5 Justin A. Lemkul > > > Guilherme Menegon Giesel wrote: > >> Hello all!! >> >> Has someone the pdb and topologies files to make a bilayer sphingomyelin >> MD in GROMACS? Where I can find it? >> > > If it's been made public, it would be in the User

[gmx-users] Determination of heat capacity of water at constant pressure

Dear All, Can someone give me an explanation of how to calculate the heat capacity of water at constant pressure after completion of the mdrun? Thank you, Lum ___ gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/list