VMD-L Mailing List

From: mohan maruthi sena (maruthi.sena_at_gmail.com)
Date: Thu Apr 21 2011 - 04:10:07 CDT

Hi ,
        I want to fit dcd from .dcd files of vmd and i have written a code
in tcl, actually its running well but for some files its giving error as
follows:
  Matrix: Warning: no convergence (0.00000000<785.03826904 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<947.42376709 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<731.71856689 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<204.50093079 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<865.35827637 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<916.18994141 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<165.02598572 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<255.36239624 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<429.54919434 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<362.19256592 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<321.14468384 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<480.20800781 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<683.45599365 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<637.61590576 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<709.73620605 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<665.12255859 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<726.20251465 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<734.29272461 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<903.60198975 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<800.30883789 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<813.14910889 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<520.51525879 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<518.42309570 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<576.57092285 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<630.42138672 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<582.38714600 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<669.96527100 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<664.57788086 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<632.84051514 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<694.99481201 after 1000
iterations).
 Matrix: Warning: no convergence (0.00000000<684.01501465

I am attaching the code ,please help me to fix this.

Thanking you,
 K.Mohan Maruthi
  CCNSB,
  IIIT-H