Hello!
I have problems between Newton-Raphson minimization and normal mode
calculation of a complex (AMBER6). The reseptor has 189 residues so
its a big calculation, but it is possible to do. I have computed
normal modes for a reseptor and substrate but I have big broblems
with the complex. After Newton-Raphson (ntrun=4) the normal mode
calculation (ntmin=1) does not understand the restart file properly
and it complains about too big RMS gradient which I just had
minimized. I have tried almost everything exept sledgehammer.......
yours
tl
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Tuomo Laitinen
Department of Chemistry, University of Joensuu
PO Box 111
FIN-80101 Joensuu
FINLAND
phone: +358 13 2513328
mob. +358 40 7055250
fax: +358 13 2513390
email: tuomo.laitinen_at_joensuu.fi
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Received on Wed Sep 13 2000 - 23:36:43 PDT
