[gmx-users] Continuation 1) after crash and 2) in general

David van der Spoel spoel at xray.bmc.uu.se
Wed Dec 12 09:28:05 CET 2001

On Wed, 12 Dec 2001, Dr. Y. U. Sasidhar wrote:

>> >And a more general question: if I want to split my simulation of let's
>> >say 5 ns into chunks of 1 ns, what do I need in order to obtain the
>> >same thing as in one long simulation, eg no "discontinuities" at the
>> >simulation ends (1 ns intervals).
>> Basically not more than tpbconv, but there is one but. If you use
>> T-coupling the trajectories are not identical to what a single one would
>> be. There is nothing we can do about it right now, but it is on the
>> list...
>Does it imply that, if we start a fresh simulation keeping all
>parameters same
>and using positions and velocities of last frame of 1 ns run,
>we will not get the same trajectory that would result from a continous
>run ?
Not if you use temperature coupling.

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

More information about the gromacs.org_gmx-users mailing list