AMBER Archive (2002)

Subject: The atom number mismatch in coord and topology file in AMBER6.

From: Ling Zhang (lz267_at_nyu.edu)
Date: Fri Jun 14 2002 - 09:58:45 CDT

Dear all,
>
>
    In AMBER6, when I carried out minimization while holding a part of
the system restrained, the mdout file showed that the atom number is
mismatched in constraint coord and topology files. But the toltal atom
number displayed in the coord and topolygy files were the same 103250.
The coord file and topolygy file were generated from Leap which worked
well when I generated the coord and topology files for the other small
system.
> Is it possible that Leap will give wrong coord and topolygy files
when the system is big, such as 103250 atoms in my case? Then how to
fix it?
> Thanks a lot.
>
> Ling
>
P.S. Sorry for forgeting to say it's in the AMBER6 in the last mail.