Dear all,
I run the dynamics with the follwing parameters.
Production
&cntrl
imin=0, irest=1, ntx=5,
nstlim=5000000, dt=0.002,
ntpr=5000, ntwx=5000,
iwrap=1, ioutfm=1,
ntt=3,gamma_ln=2, temp0=300,
ntc=2, ntf=2,
ntb=1,cut =10,
nmropt=1
ig = -1
/
&wt type='REST', istep1=1,istep2=5000000,value1=1.0,value2=1.0, /
&wt type='END' /
DISANG = RST-5.f
But , when i convert the .rst file to pdb , my half of protein is in one
box and half is in the other..
Same trouble i experienced in the .mdcrd file . but i processed them in
cpptraj using following:
parm model3.prmtop
trajin modelprod5.rst
image center
trajout modelprod5new.rst
go
quit
But i dont know the way to process the .rst file?
Can anyone guide ?
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Received on Tue May 24 2016 - 23:00:02 PDT
