[gmx-users] invacuo simulation

Hi In John's GROMACS tutorial for solvation study of spider toxin peptide,I keep on getting an error message at the production stage: Step 12111 Warning: Pressure scaling more than 1%. Step 12121 Warning: Pressure scaling more than 1%. Step 12131 Warning: Pressure scaling more than 1%.

Re: [gmx-users] invacuo simulation

On 28/01/2011 8:45 PM, Kwee Hong wrote: Hi In John's GROMACS tutorial for solvation study of spider toxin peptide,I keep on getting an error message at the production stage: Step 12111 Warning: Pressure scaling more than 1%. Step 12121 Warning: Pressure scaling more than 1%. Step 12131

Re: [gmx-users] invacuo simulation

From: Mark Abraham mark.abra...@anu.edu.au To: Discussion list for GROMACS users gmx-users@gromacs.org Sent: Friday, January 28, 2011 17:51:41 Subject: Re: [gmx-users] invacuo simulation On 28/01/2011 8:45 PM, Kwee Hong wrote: Hi In John's GROMACS tutorial

[gmx-users] invacuo simulation

Dear gmx users, I am working on protein invacuo simulation in different condition like considering different box size (0.7, 0.8, 1.0) and also with and without pressure coupling. When I am looking at the rmsd and gyration results, they are all varying alot for all the simulations. The