I've attached a script that if you run it (File->Open, or "open ~/ dipole.py" [if it's in your home directory]) will print the dipole moments of all open molecular models to the reply log. --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu On Feb 8, 2010, at 2:42 PM, Elaine Meng wrote:
Hi E, Sorry, Chimera does not calculate the molecular dipole moment. It could be calculated from the point charges and atomic coordinates, but such a calculation hasn't been implemented. E ----- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco
On Feb 7, 2010, at 3:48 PM, emrys.fslife.co.uk wrote:
Hi folks Is it possible(within Chimera) to get the dipole moment of low-molecular weight ligands alongside their calculated BCC atomic charges? Best wishes E.Thomas