Dear Bob, > This is done. Jmol 11.7.6 will display all mol2 atom types as found in the > file and map correctly (so I claim!) atom types to element symbols for the > following force fields: > AMBER, GAFF, ESFF, CFF91, CHARMM, COMPASS, CVFF, CVFF_aug, PCFF
This is great... Thanks a lot ! > as described in > http://www.chem.cmu.edu/courses/09-560/docs/msi/ffbsim/B_AtomTypes.html As you saw Accelrys Inc. uses the Tripos mol2 file format for their own FFs: CVFF, CFF etc... as people from AMBER. I started to use the version you provide @ http://chemapps.stolaf.edu/jmol/docs/examples-11/Jmol-11.zip A test is available @ http://q4md-forcefieldtools.org/RED/index-test.php It looks like the hydrogens are pink: 1 C1 1.352237 -0.856933 0.225852 CT 1 DMSO -0.2897 2 H11 1.336243 -1.843530 -0.221408 H1 1 DMSO 0.1284 3 H12 1.276947 -0.923392 1.304085 H1 1 DMSO 0.1284 4 H13 2.275139 -0.356278 -0.035153 H1 1 DMSO 0.1284 5 S2 -0.000004 0.136959 -0.414455 S 1 DMSO 0.3177 6 O3 -0.000040 1.405694 0.357557 O 1 DMSO -0.5085 7 C4 -1.352189 -0.857006 0.225851 CT 1 DMSO -0.2897 8 H41 -2.275117 -0.356396 -0.035149 H1 1 DMSO 0.1284 9 H42 -1.336143 -1.843599 -0.221415 H1 1 DMSO 0.1284 10 H43 -1.276895 -0.923466 1.304085 H1 1 DMSO 0.1284 regards, Francois ------------------------------------------------------------------------- This SF.Net email is sponsored by the Moblin Your Move Developer's challenge Build the coolest Linux based applications with Moblin SDK & win great prizes Grand prize is a trip for two to an Open Source event anywhere in the world http://moblin-contest.org/redirect.php?banner_id=100&url=/ _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
