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