Thanks... I think I'll just get the CVS make_ndx and integrate that into my
current CVS copy, rather than try to hunt the different locations down!
- Original Message
From: Berk Hess [EMAIL PROTECTED]
To: gmx-users@gromacs.org
Sent: Wednesday, September 5, 2007 11:22:15 AM
Subject: RE: [gmx-users] make_ndx and residue name length
From: Alan Dodd [EMAIL PROTECTED]
Reply-To: Discussion list for GROMACS users gmx-users@gromacs.org
To: gmx-users@gromacs.org
Subject: [gmx-users] make_ndx and residue name length
Date: Tue, 4 Sep 2007 10:55:07 -0700 (PDT)
The maximum permissible residue name length is at least 5 characters long
for a tpr or gro, but the length of residue name permitted by make_ndx is
only 4 characters. And of course, pdb should have only 3 characters.
While I can change the names in a gro or a pdb quite quickly and easily, is
there a way to change this in a tpr? I'm currently getting around the
problem by converting tprs to pdbs for use by make_ndx, but it's messy...
Alternatively, is there any fundamental reason why the string in make_ndx
inputs is less than that for files, or can I safely bump up the relevant
digit in the code and recompile?
I did not know about this check, but now that I have looked at the code it
seems I have
programmed it myself a decade ago.
The only reason for a limit was/is programming convenience.
You can change it and recompile, but be careful that the number 5 occurs at
multiple places
in make_ndx.c
I was too lazy to remove the limit, so I have set it to 30 now in the CVS
(and also put defined
this number in one place only).
Berk.
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