Re: [gmx-users] Water molecules cannot be settled: V-rescale is the cause

2012-09-19 Thread Mark Abraham
On 20/09/2012 7:10 AM, Ladasky wrote: After weeks of trying various conditions, I found my problem. Here, from my position-restrained MDP file, are the two relevant lines: ; Temperature coupling is on tcoupl= V-rescale ; Weak coupling for initial equilibration [snip] ; Pressure coup

Re: [gmx-users] Water molecules cannot be settled: V-rescale is the cause

2012-09-19 Thread Justin Lemkul
On 9/19/12 5:10 PM, Ladasky wrote: After weeks of trying various conditions, I found my problem. Here, from my position-restrained MDP file, are the two relevant lines: ; Temperature coupling is on tcoupl= V-rescale ; Weak coupling for initial equilibration [snip] ; Pressure coupl

[gmx-users] Water molecules cannot be settled: V-rescale is the cause

2012-09-19 Thread Ladasky
After weeks of trying various conditions, I found my problem. Here, from my position-restrained MDP file, are the two relevant lines: ; Temperature coupling is on tcoupl= V-rescale ; Weak coupling for initial equilibration [snip] ; Pressure coupling is on pcoupl= Berendsen