[gmx-users] error in converting charmm to gromacs !!
chanchal.kar at gmail.com
Tue Sep 29 17:38:26 CEST 2009
I am have built a DOPC+water (tip3p) system in www.charmm-gui.org. I
converted *.itp file from CHARMM *.prm file using Mark Abraham's script. I
placed these *.itp files into the GMXLIB directory. I have also edited
FF.dat file and add a line "ffcharmm CHARMM 27" and updated the line number.
Now when I execute the command: /Users/parimalkar/gromacs-4.0.5/bin/pdb2gmx_d
-ff charmm -f step5_assembly.pdb -p topol.top, I got the error message
Library file ffcharmm.atp not found in current dir nor in default
(You can set the directories to search with the GMXLIB path variable)"
Now when I copied the ffcharmm27.atp to ffcharmm.atp, and executed the same
command, then I got the error message:
Program pdb2gmx_d, VERSION 4.0.5
Source code file: resall.c, line: 138
Atom type ON2b (residue TP1) not found in atomtype database
But I saw that ffcharmm.rtp (Yuguang Mu's file that I got from Mark Abraham)
contains ON2b. So how can I fix this error? Is it problem with ffcharmm.atp?
Should I not copy ffcharmm27.atp to ffcharmm.atp?
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