Hi,
I have a question about PME.
in sander input I set BOXX, BOXY etc. as follow (the BOX values taken
from the restart file):
(....)
iewald = 1,
&end
46.4018127 46.2963706 57.3089329 90.0000000 90.0000000 90.0000000
45 45 60 4 0 0 0
0.00001
in sander output I find:
(.....)
1. RESOURCE USE:
EWALD SPECIFIC INPUT:
Box X = 46.402 Box Y = 46.296 Box Z = 57.309
Alpha = 90.000 Beta = 90.000 Gamma = 90.000
NFFT1 = 45 NFFT2 = 45 NFFT3 = 60
Cutoff= 9.000 Tol =0.100E-04
(...)
2. CONTROL DATA FOR THE RUN
(...)
NTB = 2 IFTRES= 1 BOXX = 51.261
BOXY = 51.145 BOXZ = 63.496
(....)
My question is: where do the last values of BOXX, BOXY and BOXZ come from?
thanks in advance,
francesca
Received on Thu Dec 16 1999 - 04:48:44 PST
