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
