tccf at taurus.ime.eb.br
Tue Oct 15 15:03:03 CEST 2002
I am a phD student trying to use GROMACS to minimize a large protein
structure. I have already arrived the emtol of 418 Kj/mol.nm with steepest
descent and I would like to continue the minimization with cg using the
final structure of the previous calculation as starting point. I have noted
that if I simply use grompp, GROMACS will ignore the previous results and
start from the non minimized struture.
How should I proceed to make this work ? Is there in GROMACS any program
that does it ? All I want is to do a minimization starting with the results
of a previous one. Could someone help me ?
Tanos Celmar Costa Franca
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