CCL: Converting MDL mol file to natural internal coorinate for GAMESS
- From: "Yangsoo Kim" <vsmember._-_.gmail.com>
- Subject: CCL: Converting MDL mol file to natural internal coorinate
for GAMESS input?
- Date: Sat, 1 Mar 2008 00:59:10 +0900
Sent to CCL by: "Yangsoo Kim" [vsmember() gmail.com]
Please pardon me if this question makes no sense, as I'm not very used to
the GAMESS coordinate system.
I'm wondering if it is possible to convert directly from MDL mol file to
natural internal coordinate for GAMESS input. If so, anyone of you knows any
tool or software to do the task, preferably under Linux command mode?
I've got many mol files need to be optimized with GAMESS and I would like to
do the task using natural internal coordinate for speed.
Any comment or info would be greatly appreciated.
Many thanks in advance,