Dear all,
I am minimizing a protein+water cap using sander (amber7). I got several
LINMIN failures, the minimizer
fails to reduce the gradient and stops after a few steps. I assume that
by using ntb=0, igb=0 amber7 should behave like amber6. The same
minimization with amber6 works fine (the geometry is good).
Is there anybodyelse having similar problems in minimizing without PBC
and Ewald, but using a cap
of TIP3P with no periodicity?
Thank you very much in advance
Input file:
Minimization:
&cntrl
imin=1, ntx=1, ntpr=100,
ntf=1, ntb=0, igb=0, cut=12.0, scee=1.2,
maxcyc=5000, nsnb=25,
&end
--
Giulio Rastelli
Dipartimento di Scienze Farmaceutiche
Universita di Modena e Reggio Emilia
Via Campi 183
41100 Modena - ITALY
-------------------------------------
tel 0039-059-2055145
fax 0039-059-2055131
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Received on Fri Aug 09 2002 - 01:46:18 PDT
