tccf at taurus.ime.eb.br
Tue Sep 10 04:48:26 CEST 2002
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 ?
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.
3 - When steeepest descent give a value of Fmax = inf what do I do ? And why this happen ?
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