[gmx-users] Fatal error: number of coordinate file <cm5_b4ion.gro, 28016> does not match
jaguar1 at ukr.net
Wed Mar 23 17:28:52 CET 2005
I have some problems with creation of my Drug-Enzyme complex topology file.
I-AEDANS acted as my Drug.
The coordinate file of I-AEDANS was created by proDRG server.
While using the instructions "Gromacs Tutorial for Drug-Enzyme Complex" written
by John E. Kerrigan, Ph.D.
IST/Academic Computing Services
RWJMS-University of Medicine and Dentistry of NJ
675 Hoes Lane, RM SB11
Piscataway, NJ 08854
I've got DRGGMX.ITP and renamed it to iae.itp,
then I used a program pdb2gmx for conversion of my enzyme cm5.pdb to cm5.gro
The second step was to open DRGFIN.GRO in a text editor and paste all of the lines
editconf -bt octahedron -f cm5.gro -o cm5.gro -c -d 1.0
genbox -cp cm5.gro -cs spc216.gro -o cm5_b4ion.gro -p topol.top.
grompp -f em.mdp -c cm5_b4ion.gro -p topol.top -o cm5_b4ion.trp.
The last command is not proceded,
Fatal error: number of coordinate file <cm5_b4ion.gro, 28016> does not match
tobology <topol.top, 0 >
Would you be able to help me with this problem?
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