[gmx-users] make_edi

Bert de Groot bgroot at gwdg.de
Tue Aug 16 16:02:29 CEST 2005


> Just a quicky about make_edi. If i were to use the flag -accdir "+1 -1" does
> this mean that either + or - directions along the 1st eigenvector would be
> accepted with only the potential energy directing the simulation?

no,  -accdir "+1 -1" assumes that you selected two eigenvectors with -linacc
and specifies the direction for each of them (+ for the first and - for the second).

If you want either + or - for the first eigenvector then you'd better use
radius expansion (-radacc) and select only the first eigenvector.



Bert de Groot, PhD

Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
37077 Goettingen, Germany

tel: +49-551-2012308, fax: +49-551-2012302

email: bgroot at gwdg.de

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