Dear AMBER users,
I have tried top generate a qmmm input file based on API. This is my input
file:
&cntrl
imin=0,irest=1,ntx=5,
nstlim=20000,dt=0.001,
ntc=2,ntf=2,
cut=8.0, ntb=2, ntp=1, taup=2.0,
ntpr=50, ntwx=50,
ntt=3, gamma_ln=2.0,
temp0=300.0, ig=-1,
/
&qmmm
qmmask =
':1,308,4,62,15,361,68,95,321,71,38,37,324,436,445,133,155,142,177,212,75,64,255,7',
qm_theory = 'quick',
qmmm_int = 1,
qm_ewald = 0,
/
&quick
method = 'B3LYP',
basis = 'def2-svp',
/
I have used this command line: sander.quick.cuda -O -i qmmm.in -o qmmm.out
-p lig-solv.prmtop -c equil.rst -r qmmm.rst -x qmmm.mdcrd
But, it seems qmmm could not run and qmmm.out is having this problem:
*Could not find cntrl namelist*
*It would be really great, if you kindly give some suggestions. *
*Thanks & Regards*
*Kankana Bhattacharjee*
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Received on Fri Jan 03 2025 - 11:00:06 PST
