AMBER Archive (2008)

Subject: AMBER: protonate in Amber10

From: Benjamin Juhl (itbbju_at_itb.uni-stuttgart.de)
Date: Wed May 28 2008 - 09:55:06 CDT

Hi,

i wanted to use protonate on a pdb file, but the outputfile was always
empty. That is if i used the protonate from amber10 - if i use protonate
from amber9 everthing works fine.

Commands used:
 echo $AMBERHOME
/share/apps/amber10
/share/apps/amber10/exe/protonate -k -m -i 1CRLA.pdb -o 1CRLA_prot.pdb
  7922 atoms read from file
 This version only dimensioned for 30000 atoms!

1CRLA_prot.pdb is an empty file.
(adding the -f option doesn't change anything)

However if i do the same with the old protonate from amber9 it works fine
/share/apps/amber9_ompi/exe/protonate -k -m -i 1CRLA.pdb -o 1CRLA_prot.pdb

After this, 1CRLA_prot.pdb is a pdb file with all the needed protons.

Both versions were compiled with the same pathscale compiler suite
(2.5). For Amber10, all bugfixes up to bugfix 5 were applied.
I think the problem must be with the pdb file, because for other pdb
files protonate adds the required hydrogens without problems. Yet i do
not understand why it runs smoothly with the old version but not at all
with the new one. Were there changes in the accepted formats?

Benjamin Juhl


-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo_at_scripps.edu