|Posted on Wednesday, June 12, 2002 - 10:03 am: |
I found a problematic line in the mopac7 package for linux in file getgeo.f (line 112)
IF(LEADSP.AND.NATOMS.EQ.1.AND.NVALUE.EQ.1) LINE(I=' '
This line causes the xyz coordinates of the first atom to be undefined which results in them being assigned to 0,0,0. This causes big problems if the first atom in your molecule does not happen to be at the origin. I commented it out and it appears to be working fine now.
|Posted on Thursday, June 13, 2002 - 11:47 am: |
I have verified the bug, and we will be updating our downloadable source code and pre-compiled versions of Mopac. Thank you!