Dear Mark, I think C2 is CH2 group, rather than N atom because of its mass (refer to opls_071, opls_072), and it is said in ffoplsaa.atp that types 1-134 are from the united-atom OPLS.
Dongsheng On Sun, 2006-12-03 at 17:20 +1100, Mark Abraham wrote: > > Sorry i'm probably being a bit slow, but i can't see where the "bond-type" > > atom names/types don't correspond with the opls-xxx names from the > > ffoplsbon.atp and ffoplsbon.rtp files for use with the ffoplsbon.itp file > > names. > > The header for ffoplsaanb.itp is > > [ atomtypes ] > ; full atom descriptions are available in ffoplsaa.atp > ; name bond_type mass charge ptype sigma epsilon > opls_001 C 6 12.01100 0.500 A 3.75000e-01 > 4.39320e-01 ; SIG > opls_002 O 8 15.99940 -0.500 A 2.96000e-01 > 8.78640e-01 ; SIG > opls_003 N 7 14.00670 -0.570 A 3.25000e-01 > 7.11280e-01 ; SIG > opls_004 H 1 1.00800 0.370 A 0.00000e+00 0.00000e+00 > opls_005 C2 6 14.02700 0.200 A 3.80000e-01 > 4.93712e-01 ; SIG > > The header for ffoplsaa.atp is > > opls_001 12.01100 ; > opls_002 15.99940 ; > opls_003 14.00670 ; > opls_004 1.00800 ; > opls_005 14.02700 ; > > So evidently opls_005 is a nitrogen atom... so what's with the "C2 6"? > Further, there is no bonded interaction in ffoplsaa.rtp for "C2", but > there is C_2... So I really don't understand what is going on. > > Mark > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php