[gmx-users] Douts

David spoel at xray.bmc.uu.se
Tue Sep 10 08:28:08 CEST 2002

On Tue, 2002-09-10 at 04:40, Tanos wrote:
>     Hi people,
>     I'm a beginner at GROMACS and already have some douts:
>     1 - How do I do to continue a calculation (minimization or dinamics) using the file generated in the last calculation ?
Check the demo and the tutorial.

>     2 - Why sometimes happen that the algoritm cg simply stops the calculation whithout converging and also whithout giving the traditional message: "cg didn't converge after n steps ?".  Apparently, the calculation continues going on but the programe stops to write the results in the after_em file.
Could be answer below.

>     3 - When steeepest descent give a value of Fmax = inf what do I do ? And why this happen ?
Because you have two atoms that are too close, check your input
structure with e.g. rasmol.
>     Best whises,
>     Tanos Franca
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

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