Dear AMBER users,
I'm trying to minimize the waters and ions surrounding my protein
complex. I've checked several time to make sure that the topology and
coordinate files are correct and even remade them within leap. However I
keep getting the following error after the program crashes:
FATAL: NATOM mismatch in contraint coord and topology files
I've checked to make sure that teh refc file is the correct one already.
I'm including my input file. Any suggestions? My system is very
large... Could it be that my sander module needs to be recompiled?
Thanks so much,
Rebecca Perlow
Minimization of T7pol hotspot 157- T7_Gtemp_C-Use with HingAmber version
&cntrl
imin=1, nmropt=0,
ntx=1, irest=0, ntrx=1,
ntxo=1, ntpr=100, ntwx=0, ntwv=0, ntwe=0, ntwxm=0, ntwvm=0, ntwem=0,
ioutfm=0, ntwprt=0,
ntf=1, ntb=0,
idiel=1, dielc=1.0, cut=12.0, ntnb=1, nsnb=1, ntid=0,
scnb=2.0, scee=1.2, ichdna=0,
ibelly=0, ntr=1,
maxcyc=5000, ncyc=5000, ntmin=1, dx0=0.01, dxm=0.5, drms=0.0001,
init=3,
iewald=1,
&end
98.9894225 129.4092555 110.8736982 90.0 90.0 90.0
100 125 100 4 0 0 0
0.000001
Restraints
25.0
RES 1 837
END
END
Rebecca Perlow
615 1/2 Hudson St #12A
New York, NY 10014
tel: (917)371-2762
e-mail: perlow_at_alum.mit.edu
Received on Tue May 23 2000 - 11:58:07 PDT
