Dear gmx users
I scrap lines from some files in oplsaa.ff folder as the following ffnonbonded file: [ atomtypes ] opls_157 CT 6 12.01100 0.145 A 3.50000e-01 2.76144e-01 atomtypes.atp file: opls_157 12.01100 ; all-atom C: CH3 & CH2, alcohols also, I looked at /gromacs /Documentation/file format/.n2t that written: To translate atom names into atom types, the x2top program uses library files called .n2t files as input. These files contain information about atom types, charges, and connectivity to neighbors. The format of such a file is exemplified by: *C* opls_157 -0.18 12.011 4 H 0.108 H 0.108 H 0.108 C 0.150 The above line interprets an atom named C to be the carbon atom in CH3, CH2, or alcohols (atom type opls_157). My question is that carbon atomname with opls_157 atomtype is *C* or CT? In other word the first column in .n2t is atomneme (CT as mentioned in ffnonbonded file ) or element name (C as mentioned in file format.n2t )? Also, are 6, 8 10 columns atomname or element name? Any help is much appreciated Afsaneh -- 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
