Dear Amber users,
I got a problem when I restarted the simulation using 500 ps simulated coordinate (Amber7). I need ONLY the coordinates and box size from restart file (.xyz), because I introduce new random number generator seed for subsequent simulation.
Here is the input file:
# unconstrained simulation with constant pressure
&cntrl
ntx=1, irest=1, ig=10, ntpr=50, ntwr=1000, iwrap=0, ntwx=250,
ntf=2, ntc=2, tol=0.00000001, ntb=2, igb=0,
nstlim=1000000, dt=0.001,
tempi=300.0, temp0=300.0, ntt=1, tautp=0.8,
ntp=1, pres0=1.0, taup=1.0,
&end
BUT I got this error message in output file:
NTX / IREST inconsistency
| PLEVEL = 1: runmd parallelization, no EKCMR
*** input error(s)
Some of my friends tried the same process using Amber 6 and it works. What does *inconsistency* mean? Can I use ntx=1 and irest=1? I don't need velocity from restart file, so I just use ntx=1.
Thank you for help me.
-bimo-
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Received on Fri Oct 04 2002 - 08:11:59 PDT
