Dear all,
Is it possible that the total energy is going up and down during
minimization?
I thought that it always should be going down.
However, I saw this in my simple gas-phase minimization. I do not know
what is wrong.
Here is my input file. There is nothing special.
&cntrl
ntx = 1, irest = 0, ntrx = 1, ntxo = 1,
ntpr = 5, ntwx = 0, ntwv = 0, ntwe = 0,
ntf = 1, ntb = 0, igb=2,
cut = 999.0, nsnb = 5,
ibelly = 0, ntr = 0,
imin = 1,
maxcyc = 50000,
ncyc = 10,
ntmin = 0, dx0 = 0.1, dxm = 0.5, drms = 0.0001,
ntc = 1, tol = 0.0005,
&end
Thanks!
-Jiyoung
Received on Wed Aug 14 2002 - 14:13:44 PDT
