Re: [gmx-users] R: Md continuation with cpt

2011-04-29 Thread Mark Abraham
On 4/29/2011 6:45 PM, Anna Marabotti wrote: Dear gmx-users, Mark and Justin, thank you for your previous and precious support, but now I have another doubt. As I told you previously, looking at my trajectory I can see that the protein is still not fully equilibrated, then I would like to contin

[gmx-users] R: Md continuation with cpt

2011-04-29 Thread Anna Marabotti
imulations. Anna -- Message: 3 Date: Thu, 28 Apr 2011 20:56:00 +1000 From: Mark Abraham Subject: Re: [gmx-users] R: Md continuation with cpt To: Discussion list for GROMACS users Message-ID: <4db947c0.90...@anu.edu.au> Content-Type: text/plain; charset=ISO-8859-

[gmx-users] R: Md continuation with cpt

2011-04-28 Thread Anna Marabotti
[gmx-users] R: Md continuation with cpt To: Discussion list for GROMACS users Message-ID: <4db947c0.90...@anu.edu.au> Content-Type: text/plain; charset=ISO-8859-1; format=flowed On 4/28/2011 5:47 PM, Anna Marabotti wrote: > Dear Justin, > thank you for your precious help. Yes, the pr

Re: [gmx-users] R: Md continuation with cpt

2011-04-28 Thread Mark Abraham
On 4/28/2011 5:47 PM, Anna Marabotti wrote: Dear Justin, thank you for your precious help. Yes, the problem is what you say and what I was suspecting too (but I was not sure, that's why I was searching for a confirmation of my suspects from more expert people). The problem however is present in t

[gmx-users] R: Md continuation with cpt

2011-04-28 Thread Anna Marabotti
Dear Justin, thank you for your precious help. Yes, the problem is what you say and what I was suspecting too (but I was not sure, that's why I was searching for a confirmation of my suspects from more expert people). The problem however is present in the NVT->NPT junction. My .mdp settings were NV