EWALD parameter range problem

From: <schayg_at_puskin-a206.sote.hu>
Date: Wed 13 Sep 2000 20:48:24 +0200 (CEST)

Dear amber users,
I have tried to run short dynamics on the BPTI example protein, and sander
refuses to do so, it is complaining about some Ewald parameters to be out
of range.
I have recompiled AMBER with MAXBONDS=8, the original setup did not have
this problem.
I also checked ew_legal.h and set the upper limit to 1.0d2

does anyone know what could be the problem?
Thank you,
Gusztav Schay.


here is sander's output:

          -------------------------------------------------------
          Amber 6 SANDER Scripps/UCSF 1999
          -------------------------------------------------------

| Mon Sep 11 15:31:24 2000


File Assignments:
|MDIN : mdrun.in
|MDOUT: mdrun.out
|INPCR: prmcrd
|PARM : prmtop
|RESTR: mdrun.out.rst
|REFC : refc
|MDVEL: mdvel
|MDEN : mden
|MDCRD: mdcrd
|MDINF: mdinfo


 Here is the input file:

molecular dynamics run (short)
 &cntrl
    imin=0, irest=0, ntx=1, tempi=0.,
    ntt=1, temp0=300.0, tautp=0.2,
    ntp=2, taup=0.2,
    ntb=2, ntc=2, ntf=2,
    nstlim=500,
    ntwe=100, ntwx=100, ntpr=25,
 &end
-------------------------------------------------------------------------------

molecular dynamics run (short)



   1. RESOURCE USE:

 getting box info from bottom of parm
 getting new box info from bottom of inpcrd
| peek_ewald_inpcrd: Box info not found in inpcrd

   EWALD SPECIFIC INPUT:

 -------------------------------------------------
 NO EWALD INPUT FOUND: USING DEFAULTS
 -------------------------------------------------
     Largest sphere to fit in unit cell has radius = nan

 Ewald PARAMETER RANGE CHECKING:
 parameter skinnb+cutoffnb: (nonbond list cut) has value 0.90000E+01
 This is outside the legal range
 Lower limit: 0.00000E+00 Upper limit: NAN
 Check ew_legal.h

-------------





-----------------------
Gusztav SCHAY
PhD student
Semmelweis University Budapest
Dept. of Biophysics and Radiation Biology
Budapest
Puskin u. 9.
H-1088
Hungary

phone: +36-1-2662755 #4033
email: schayg_at_puskin-a206.sote.hu
-----------------------
Received on Wed Sep 13 2000 - 11:48:24 PDT
Custom Search