Hello Users,
I have come across a weird problem. I am running TMD for 10ns wherein the
rms difference between both the structure is 11.7 Å. Here is my input file
&cntrl
imin=0, ntx=5, nstlim=5000000,
irest=1,
dt=0.002, ntc=2, ntf=2,
tol=0.000001,
temp0=300.0,
ntpr=5000, ntwr=5000,
ntwx=5000,
ntb=0, ntt=1, tautp=0.5,
ntp=0,
cut=16.0,
igb=1, nscm=0,
nmropt=1,
itgtmd=1, tgtrmsd=11.7,
tgtmdfrc=1.0,
tgtfitmask=":1-30.CA,N,C,O",
tgtrmsmask=":
1-30.CA,N,C,O",
/
&wt
TYPE='TGTRMSD', istep1=1, istep2=4000000, value1=11.7, value2=0.0,
/
&wt
TYPE='TGTRMSD', istep1=4000000, istep2=5000000, value1=0.0, value2=0.0,
/
&wt
type='END'
/
Though the run is successfully updating the mdcrd and mdinfo file but the
out file is blank. What can be the possible cause?
--
Regards,
Pallavi Mohanty
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Received on Wed Mar 04 2015 - 03:00:02 PST
