Dear All,
When I checked any one set coordinates in the trajectory file, the first half of the set looked all right, but all the data in the rest half is 0. And the restart files saved after every 100ps MD are all fine. Only the coordinates in the trajectory file are weird. Does any one have any idea why this would happen? Thanks a lot. P.S the following is the input file for MD.
Best,
Ling
&cntrl
imin=0, nmropt=0,
ntx=7, irest=1, ntpr=200, ntwr=200, ntwx=500,
ntwe=500,
ntf=2, ntb=2, igb=0, scee=1.2, cut=12.0
nstlim=50000, ndfmin=6, ntcm=1, nscm=500, dt=0.002,
temp0=300, tempi=300,
ntt=1, tautp=4.0, vlimit=20.0,
ntp=1, npscal=1,
ntc=2,
&end
Received on Tue Apr 08 2003 - 17:53:01 PDT
