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
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
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
participants (3)
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Elaine Meng -
emrys.fslife.co.uk -
Eric Pettersen