Dear AMBER users,
I'm using a very long rectangular solvent box for my simulations
and I wish to employ PMEMD (AMBER8) for production run as it'll be
more efficient than Sander for such a case.
However, I came across this error:
| ERROR: nfft1 must be in the range of 6 to 256!
The box I'm using has dimensions:
Box X = 410.713 Box Y = 93.892 Box Z = 55.886
Alpha = 90.000 Beta = 90.000 Gamma = 90.000
NFFT1 = 432 NFFT2 = 96 NFFT3 = 60
I wish to know if I can simply increase the max size in PMEMD code,
from 256 to 512?
(I know where to change it)
Can anyone please advice?
Thank you very much.
regards,
Choon-Peng
--------------------------------
Choon-Peng CHNG
Doctoral Student (Yr 1)
Department of Computational Biology
Graduate School of Frontier Science
Affiliated with
Lab. of Molecular Design
Room 107,
Institute of Molecular and Cellular Biosciences
1-1-1, Yayoi, Bunkyo-ku, Tokyo 113-0032, Japan
The University of Tokyo
Tel: +81 03-5841-1472
http://www.iam.u-tokyo.ac.jp/MolDes/indexE.html
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Received on Sat Nov 05 2005 - 00:53:00 PST
