Dear Amber users!
I've faced with the problem during second (in npt) heating of the rhodopsin
taken from the membrane tutorial with all tutorial inputs.
Ewald parameters:
verbose = 0, ew_type = 0, nbflag = 1, use_pme
= 1
vdwmeth = 1, eedmeth = 1, netfrc = 1
Box X = 81.356 Box Y = 80.002 Box Z = 70.550
Alpha = 90.000 Beta = 90.000 Gamma = 90.000
NFFT1 = 84 NFFT2 = 84 NFFT3 = 72
Cutoff= 10.000 Tol =0.100E-04
Ewald Coefficient = 0.27511
Interpolation order = 4
| ERROR: the combination ntb != 0, ntp != 0, ifbox == 0 is not supported!
Input errors occurred. Terminating execution.
what should I change in the 02-heating.in file and what is ifbox == 0 which
I could not find in manual ?
James
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Received on Tue Jun 10 2014 - 09:30:02 PDT
