> &cntrl
> imin=1, maxcyc=5000, ncyc=250,
> scee=1.2, cut=10., ntb=1,
> dielc=1.0,
> nsnb=20,
> ntpr=5,
> ntr=0,
> &end
> &ewald
> use_pme=0,
> nbflag=0,
> netfrc=0,
> eedmeth=1,
> &end
Is there a reason you are not using pme? Note, without Ewald treatment of
the long range electrostatics the cutoff needs to be much larger. A value of
10.0 is very small for this type of calculation. You should ideally use a
value of around 16.0 or so otherwise you are truncating your electrostatics
far too early.
All the best
Ross
/\
\/
|\oss Walker
| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel: +1 858 784 8889 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk | PGP Key available on request |
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Received on Sat Aug 20 2005 - 19:53:00 PDT
