Re: [gmx-users] invacuo simulation

2011-01-28 Thread Kwee Hong
From: Mark Abraham To: Discussion list for GROMACS users 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 for solvation

Re: [gmx-users] invacuo simulation

2011-01-28 Thread Mark Abraham
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

[gmx-users] invacuo simulation

2011-01-28 Thread Kwee Hong
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

2006-09-04 Thread David van der Spoel
[EMAIL PROTECTED] wrote: 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

[gmx-users] invacuo simulation

2006-09-04 Thread anwar
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 simulatio