Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly

Re: linear bends, DLC and relaxed scan

Richard
bonarlaw@liv.ac.uk

Runs OK for me in v 8.0.0 with ifdmod=2 and adding extra nonvdw coords 1,17 and 1,9. Got these by just looking at the sym. crd. with the largest gradient and adding a couple of links - not sure this approach always works though..

Richard

On Sat Jul 16 '11 8:15am, Jonas Baltrusaitis wrote
--------------------------------------------------
>I would like to perform the dihedral scan but clearly can;t correctly define DLC coordinates and job aborts after the first step. Could anybody tell me how to get those missing DLC coordinates for this particular molecule as it's tricky and involves linear bends

>thanks

>Jonas

[ Previous ] [ Next ] [ Index ]           Sun Jul 17 '11 2:20am
[ Reply ] [ Edit ] [ Delete ]           This message read 1107 times