Dear amber users, am trying to equilibriate a QMMM setup in amber16 coupled
with Gaussian09. my input parameter file looks as follows
*QMMM equlibriation &cntrl imin=0,irest=1,ntx=5, nstlim=150,dt=0.002,
ntc=2,ntf=2, cut=20.0, ntp=1, taup=2.0, ntpr=10, ntwx=10, ntt=3,
gamma_ln=2.0, temp0=300.0, ig=-1, ifqnt=1 &end &qmmm qmmask='.29-40'
qmcharge=0, qm_theory='EXTERN', qmcut=20.0 &end &gau method ='BLYP',
basis = '6-31G**', &end *
and am getting error like
*|
Flags:
getting box info from netcdf restart file*
How could i can solve this error
--
*-Regards-*
*ம. ரம்ய சந்தர் சார்லஸ்(M.Ramya Chandar Charles*)
Research Scholar
c/o Dr. S. Mohane Coumar
Centre for Bioinformatics
Pondicherry university
Mob: +91-9283684619
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Received on Thu Aug 10 2017 - 09:30:03 PDT
