Probably you have to rename MW to HW3 in your pdb-file...it's a known
issue, I guess.
Best regards
Maik Goette, Dipl. Biol.
Max Planck Institute for Biophysical Chemistry
Theoretical & computational biophysics department
Am Fassberg 11
37077 Goettingen
Germany
Tel. : ++49 551 201 2310
Fax : ++49 551 201 2302
Email : mgoette[at]mpi-bpc.mpg.de
mgoette2[at]gwdg.de
WWW : http://www.mpibpc.gwdg.de/groups/grubmueller/
Christian Seifert wrote:
Hi.
I want to use the ff oplsaa with tip4p water (as suggested in the manual).
Using:
genbox_d -cp hpo4_box.pdb -o hpo4_water.pdb -cs tip4p.gro
creates a good pdf-file with tip4p-water, but the following:
pdb2gmx_d -f hpo4_water.pdb -o hpo4_water.gro -p hpo4_water.top -ff oplsaa -n
hpo4_water.ndx -water tip4p
brings up this error:
-------------------------------------------------------
Program pdb2gmx_d, VERSION 3.3.1
Source code file: pdb2gmx.c, line: 393
Fatal error:
Atom MW in residue HO4 1 not found in rtp entry with 4 atoms
while sorting atoms
-------------------------------------------------------
Is there any workaround?
Thanks in advance
Christian Seifert.
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
.
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
