Gibbs stops after a finite number of window runs
Hi all,
I'm doing perturbation calculations using gibbs with the following input.
But after calculating only 35 windows, gibbs finishes running for both
FEP and TI.
I can't see any reason for this finite number of windows.
If you would find something related with this number or wrong in the
input, let me know.
ntx = 7, nrun = 200,
ntb = 2, iftres = 1,
ntt = 5, temp0 = 300.0,
tautp = 0.1, tauts = 0.0, isolvp = 0,
ntp = 2, pres0 = 1.0, taup = 0.1,
nscm = 500, nsnb = 20,
nstlim = 7500, init = 4, dt = 0.002,
ntc = 2, ntf = 2,
cut = 10.0, scee = 1.2,
intprt = 5, isande = 1,
iperat = 2, iatcmp = 1, ntatdp = -1,
almda = 1.0, almdel = 0.02,
almdl0 = 0.01,
isldyn = -2, idifrg = 0,
nstmeq = 2500, nstmul = 5000,
ntpr = 50, ntwe = 50,
ntwprt = -1,
Thanks for your advice.
Seongeun
Received on Sat Feb 01 2003 - 11:22:16 PST