[gmx-users] RE: grompp and box size

Vitaly Chaban chaban at univer.kharkov.ua
Fri Aug 8 15:12:55 CEST 2008

No problem, Prasun. :) Just open conf.gro and see the last string
there. Divide the least number by 2 and type it in the  grompp.mdp as
your new cutoff.

<The cut-off length is longer than half the shortest box vector or longer
<than the smallest box diagonal element. Increase the box size or decrease

Vitaly V. Chaban
School of Chemistry
National University of Kharkiv
Svoboda sq., 4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua
skype: vvchaban

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