[gmx-users] new version of C terminus database for charmm
sarbani_c84 at rediffmail.com
Wed Jul 23 09:50:36 CEST 2008
I am trying to run gromacs with charmm forcefield.
# I had run the perl program "convert_charmm_to_gromacs.pl" and put the output files
"ffcharmmbon.itp" and "ffcharmmnb.itp" into the gromacs share/gromacs/top directory.
# I had put all the files from the "tar" file into the share/gromacs/top directory.
# I had updated the "FF.dat" file to include the charmm file.
# I undersatand that the format of the termini database have changed for the 3.3.2 version.
I could make the changes in "ffcharmm-n.tdb".
Accordingly I tried to make the changes in "ffcharmm-c.tdb", but when I give the command
pdb2gmx -f 1aoc.gro -ff charmm -ter
I get the following error
Reading Termini Database: expected 3 items of atom data in stead of 1 on line
O OC 15.9994 -0.670
I guess the ffcharmm-c.tdb file has not been changed correctly.Has anyone done it?
I will be grateful if someone can help me in this.
Thanks in advance
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