AMBER Archive (1999)

Subject: PME question

From: francy_at_mvcch3.unica.it
Date: Thu Dec 16 1999 - 06:48:44 CST

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