Hi all
Do atoms belonging to the same charge group have to be indexed
consecutively in the topology file or can you have the following.
[atoms]
1 CA 1 CGE CA 1 -0.1150 12.0110
2 CB 1 CGE CB 1 0.0000 12.0110
3 CA 1 CGE CA 2 -0.1150 12.0110
4 CB 1 CGE :wq
CB 2 0.0000 12.0110
5 CA 1 CGE CA 3 -0.1150 12.0110
6 CB 1 CGE CB 3 0.0000 12.0110
7 HC 1 CGE HC 1 0.1150 1.0080
8 CU 1 CGE CU 13 0.2650 13.0190
9 NU 1 CGE NU 13 -0.5970 14.0070
10 HC 1 CGE HC 2 0.1150 1.0080
11 CU 1 CGE CU 14 0.2650 13.0190
12 NU 1 CGE NU 14 -0.5970 14.0070
13 HC 1 CGE HC 3 0.1150 1.0080
Cheers
Gavin
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
