Dear AMBER
It may be a naive question, sorry for that.
During my simulation, I equilibrated my system for 100 ps and started my production phase, during production phase I found my molecule (a molecule in a box of water) flied out the box of water (around 500 A away from the water box) and the system was crashed. I checked its position during the equilibration, it was fine.
Here is my mdin file for the production phase:
&cntrl
imin= 0,
irest=1,
NTX=5,
ntb=2,
ntp=1,
PRES0=1.0,
TAUP=2.0,
NTPR=1000,
NTWX=1000,
ntave=1000,
ntr=0,
Tempi=300.0,
Temp0=300.0,
NTT=3,
gamma_ln=1.0,
NTC=2,
NTF=2,
cut=12.0,
nstlim=250000,
dt=0.002,
icfe=1,
clambda=0.5
/
Any kind of help would be appreciated.
Thanks in advance
W. Flak
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Aug 23 2010 - 21:30:03 PDT
