hello,
I am wanting to do a production run without PME so am using
sander_classic of AMBER6. Unfortunately no coordinates are being printed
to the mdcrd file. The mdcrd file is created at the start but never has
anything written to it. Coordinates and velocities are written to the
restrt file as normal. I have never had this problem obtaining an mdcrd
with "sander" and PME.
The problem seems to be platform independent as the same thing happens
on our SGs and our Linux PCs
I am using a truncated octohedron of 4000 waters surrounding a 16-mer
peptide. mdin=
Production : sander_classic
&cntrl
imin=0,
ntx=7, irest=1,
ntpr=100, ntwr=100, ntwx=100,
nsnb=25, cut=12, cut2nd=14, scee=1.2,
ntb=1,
nstlim=500000,
ntt=5, tempi=297.0, temp0=297.0, tautp=1.0,
ntf=2, ntc=2,
dt=0.002,
&end
I would be very grateful if you could shed any light on this problem.
Thanks,
Daniel Flint
The University of Birmingham
Edgbaston
Birmingham
West Midlands
UK
Received on Fri Jun 01 2001 - 07:06:10 PDT
