AMBER Archive (2002)

Subject: LINMIN failure during minimization

From: Giulio Rastelli (rastelli.giulio_at_unimo.it)
Date: Fri Aug 09 2002 - 03:46:18 CDT

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
-------------------------------------