Dear AMBER users,
I run md simulation, and I want to restart using below file (prod.in) and
commands.
production NTP
&cntrl
imin=0, nstlim=75000000,
dt=0.002, ntc=2, ntf=2, nrespa=1,
ntpr=5000, ntwx=5000,
ntt=3, temp0=310, ig=-1,
irest=1, ntx=5,
iwrap=1, ioutfm=1,
ntb=2, ntp=1,
gamma_ln=2,
/
mpirun -np 8 pmemd -O -i 05_prod.in -o 05_prod.out -c cpx_04_eq_npt.rst -p
SK.top -r SK.rst -x SK.mdcrd &
now I use SK.mdcrd file to produce another simulation by using,
mpirun -np 8 pmemd -O -i 05_prod.in -o 06_prod.out -c SK.mdcrd -p SK.top -r
SK1.rst -x SK1.mdcrd &
ERROR: NetCDF restart has Conventions that are not AMBERRESTART.|
ERROR: Could not read second line of inp.
netcdf
| Bad inpcrd
file!
Please am I right to proceed the process of restarting
Abdelatif Messaoudi
LCMVAR, University of Batna 1
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Received on Wed Feb 01 2023 - 00:00:03 PST
