Aw: RE: [gmx-users] Continuing runs from 4.5.4 in 4.6.3

2013-10-23 Thread lloyd riggs
as distance versus hessian matrices or covariance.   Stephan Watkins   Gesendet: Mittwoch, 23. Oktober 2013 um 16:17 Uhr Von: "Kevin Chen" An: "'Discussion list for GROMACS users'" Betreff: RE: [gmx-users] Continuing runs from 4.5.4 in 4.6.3 There shouldn

RE: [gmx-users] Continuing runs from 4.5.4 in 4.6.3

2013-10-23 Thread Kevin Chen
AM To: Discussion list for GROMACS users Subject: [gmx-users] Continuing runs from 4.5.4 in 4.6.3 Hi, We recently had a software upgrade in our cluster from gromacs 4.5.4. to gromacs 4.6.3.. I need to continue an earlier simulation that had been run in 4.5.4. using the .cpt, .tpr and .mdp. Are ther

Re: [gmx-users] Continuing runs from 4.5.4 in 4.6.3

2013-10-23 Thread rajat desikan
Thank you, Mark! On Wed, Oct 23, 2013 at 2:56 PM, Mark Abraham wrote: > On Oct 23, 2013 7:24 AM, "rajat desikan" wrote: > > > > Hi, > > > > We recently had a software upgrade in our cluster from gromacs 4.5.4. to > > gromacs 4.6.3.. I need to continue an earlier simulation that had been > run >

Re: [gmx-users] Continuing runs from 4.5.4 in 4.6.3

2013-10-23 Thread Mark Abraham
On Oct 23, 2013 7:24 AM, "rajat desikan" wrote: > > Hi, > > We recently had a software upgrade in our cluster from gromacs 4.5.4. to > gromacs 4.6.3.. I need to continue an earlier simulation that had been run > in 4.5.4. using the .cpt, .tpr and .mdp. > > Are there any issues with continuing thes

[gmx-users] Continuing runs from 4.5.4 in 4.6.3

2013-10-22 Thread rajat desikan
Hi, We recently had a software upgrade in our cluster from gromacs 4.5.4. to gromacs 4.6.3.. I need to continue an earlier simulation that had been run in 4.5.4. using the .cpt, .tpr and .mdp. Are there any issues with continuing these runs in 4.6.3.? Can I concatenate these trajectories for late