AMBER Archive (2002)

Subject: Forwarded mail....

From: Narang Manpreet Kaur (preetdbs_at_iitr.ernet.in)
Date: Sat Nov 09 2002 - 03:56:37 CST

Manpreet Kaur Narang
Research Scholar
Deptt.Biotechnology
Indian Institute of Roorkee (IITR)
Roorkee, 247 667 India

---------- Forwarded message ----------
Date: Wed, 23 Oct 2002 09:34:47 +0500 (GMT)
From: Narang Manpreet Kaur <preetdbs_at_isc.iitr.ernet.in>

Dear Amber users,
                  While running minimization on my molecule in vacuum the
it run s smoothly without any linmin failure but the enb it gives
MAXIMUM NUMBER OF F EVALUATION EXCEEDED . I would like to know what does
it imply.I would also like to know what does linmin failure mean.
My input file is

&cntrl
   imin=1, ncyc=500, maxcyc=1500, nmropt=0, ntx=1,cut=5.0,
   ntpr=10, ntb=0, igb=3, scee=1.2,
 &end
Title one
50.0
ATOM 1 60
 END
END

In my molecule I have 60 atoms with anthracycline ring and side chauns
attached to it. I would like to know the the optimum cut off limit for my
molecule.
I have also run the sanme molecule in the TIPP3 water minimization is
fine abut after equilibration when I view its trajectory file the bonds of
water and the molecle have streched out though there is no bond
dissociation is it normal phenomenon though kept my molecule fixed by
giving force constant of 50.0.

Thanks,
Manpreet Kaur Narang
Research Scholar
Deptt.Biotechnology
Indian Institute of Technology (IITR)
Roorkee, 247 667 India