nikhil damle wrote:
This is how i have modified the entry as i myself created the parameter file for
phosphothreonine. This is normal NH hydrogen n no extra added=>directly copied
from threonine. So y there is an error msg ? i added this residue in
aminoacids.dat file as well. and 2ns line is tab separated. Is there any other
formatting to b done ??
TPO 1
1 1 H N -C CA
This is error msg i get: (I also checked h_db.c programme but could not get
much help abt the error msg)
---------------------------------------------------------------
All occupancies are one
Opening library file
/home/nikhil/softwares/GROMACS4.0.5/share/gromacs/top/ffG43a1.atp
Atomtype 1
Reading residue database... (ffG43a1)
Opening library file
/home/nikhil/softwares/GROMACS4.0.5/share/gromacs/top/ffG43a1.rtp
Residue 97
Sorting it all out...
Opening library file
/home/nikhil/softwares/GROMACS4.0.5/share/gromacs/top/ffG43a1.hdb
-------------------------------------------------------
Program pdb2gmx, VERSION 4.0.5
Source code file: h_db.c, line: 162
Fatal error:
Error reading from file ffG43a1
-------------------------------------------------------------------------------------------
That looks weird. Try spaces, not tabs. What does "pdb2gmx -debug
-yourflags" say? If you have an empty line at the end, try removing it.
Mark
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
