Hi,
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
Sarbani_______________________________________________
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