AMBER Archive (2005)

Subject: AMBER: PMEMD limitation on NFFT

From: Chng Choon-Peng (choonpeng_at_cb.k.u-tokyo.ac.jp)
Date: Fri Nov 04 2005 - 18:38:38 CST

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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