Re: [gmx-users] Water Potential Energy

On 15/06/2011 4:55 AM, Rini Gupta wrote: Dear Mark, Thanks for the reply! I am using the same NPT conditions except time constants. The simulation was performed at constant temperature (300K) and pressure(1 bar) using velocity rescaling algorithm (tau=0.1 ps) for temperature coupling and Berend

Re: Re: [gmx-users] Water Potential Energy

Dear Mark, Thanks for the reply! I am using the same NPT conditions except time constants. The simulation was performed at constant temperature (300K) and pressure(1 bar) using velocity rescaling algorithm (tau=0.1 ps) for temperature coupling and Berendsen coupling scheme (tau=1 ps) for pre

Re: [gmx-users] Water Potential Energy

On 14/06/2011 4:18 AM, Rini Gupta wrote: Dear gmx-users, I am using GROMACS 4.5.4 to run a pure water system using SPC/E model containing 32000 molecules. I have done the equilibration for 2 ns followed by production run of 5 ns using NPT ensemble at 300K. I am using PME for treating electrost

[gmx-users] Water Potential Energy

Dear gmx-users, I am using GROMACS 4.5.4 to run a pure water system using SPC/E model containing 32000 molecules. I have done the equilibration for 2 ns followed by production run of 5 ns using NPT ensemble at 300K. I am using PME for treating electrostatic interactions (cut-off 0.9 nm). My quest