Dear Amber Community:
I put ntwxm, ntwvm, and ntwem (ref, page 135 Amber Manual) into my mdin
file. When I run sander, I get the errors:
namelist read (ntzxm): variable not in namelist
namelist read (ntwvm): variable not in namelist
namelist read (ntwem): variable not in namelist
What am I doing wrong?
I do want to have output so that I can calculate the diffusion
coefficient of water in water.
Attached is the rest of my mdin file.
- Gail
molecular dynamics run
&cntrl
imin=0, nmropt=0, ntx=1, irest=0,
ntrx=1, ntxo=1, ntpr=50, ntwr=50,
iwrap=0,
ntwx=50, ntwv=50, ntwe=50,
ioutfm=0, ntwprt=0,
ntf=1, ntb=2, dielc=1.0, igb=0,
ipol=0, n3b=5, nion=0,
cut = 8.0,
ntt=1,ntp=1,
nstlim=500
&end mdin: END
Received on Tue Oct 24 2000 - 15:47:45 PDT
