Hi all,
I'm having problems with some of my minimizations (solvated
protein with ntb=1, sander_classic). They
do not reach a gradient below 0.1 (somewhere in this
range). The energy is jumping up and down a little in
these cases.
I've already varied the stepsize and fiddled around
with the ntmin,ncyc keywords, but this didn't solve
the problem. The only idea I have is to further decrease
the stepsize.
I wonder whether I can do anything else to get the
energy converged.
Any hint are very much appreciated,
Uwe
Here is my current input
&cntrl
timlim=999999, imin=1, nmropt=0,
ntx=1, irest=0, ntrx=1,
ntxo=1, ntpr=100,
ntwr=200, ntwx=200, ntwv=200, ntwe=200,
ntwxm=0, ntwvm=0, ntwem=0,
ntwprt=0,
ntf=1, ntb=1,
idiel=1,dielc=1.0,
cut=8, ntnb=1, nsnb=25,
ntid=0, scnb=2.0, scee=1.2,
cut2nd=0.0, ichdna=0,
isftrp=0, rwell=0, ipol=0,
ibelly=0, ntr=0,
maxcyc=10000, ncyc=10, ntmin=0,
dx0=0.01, dxm=0.05, drms=0.01,
ntc=1, tol=0.0005,
pencut=0,ipnlty=1,nmrmax=0,
&end
&wt type='END' &end
Received on Tue Mar 19 2002 - 04:22:06 PST
