Hi all,
I am running umbrella sampling calculations with generalized born implicit
solvation using amber12 pmemd.MPI using the following input file. The
simulation is running ok but it doesn't produce the distance output after
each 100 steps as requested by the input file.
Umbrella sampling of a distance
&cntrl
ntx=1, irest=0,igb=8,saltcon=0.2,gbsa=1,
ntpr=100, ntwx=1000, ntwr=100,nsnb=1,
nstlim=1000000, t=0.00, dt=0.00100,
ntc = 2, ntf = 2,tol=0.000001,
ntb = 0,
ntt=3, temp0=300, tempi=300, ig=30759,gamma_ln=4, vlimit=20.0,
cut = 40.0,
nmropt=1,
/
&wt type='DUMPFREQ',istep1=100 /
&wt type='END' /
DISANG=dist.RST_998
DUMPAVE=dist_vs_t_998
The output is readily given in amber11 and amber10 but not in amber 12.
Could anybody please suggest if I have overlooked something?
Thank you very much in advance
Sajeewa Dewage
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Nov 16 2013 - 08:30:02 PST
