[AMBER] How restart md simulation with amber22

From: ABDELATIF MESSAOUDI via AMBER <amber.ambermd.org>
Date: Wed, 1 Feb 2023 08:42:01 +0100

Dear AMBER users,

I run md simulation, and I want to restart using below file (prod.in) and

production NTP


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,



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.


                                              | Bad inpcrd

Please am I right to proceed the process of restarting

Abdelatif Messaoudi

LCMVAR, University of Batna 1
AMBER mailing list
Received on Wed Feb 01 2023 - 00:00:03 PST
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