On May 16, 2012, at 2:48 PM, Michael Tomasini wrote:
Hello, I was wondering if there was a way to read in charges from a .mol2 file in order to use those charges in the minimize structure utility. By default, it seems that minimize structure adds charges which can be a rather time-consuming step. If I already have the charges in a .mol2 file, can these charges simply be used for the minimization?
Hi Mike, Though Chimera should probably offer the option of honoring charges that are already assigned, that wouldn't really save you any time here because minimization also requires atom types and therefore the antechamber program that computes charges and atom types would still have to be called -- and there seems to be no option to have antechamber compute only atom types so it would take the same amount of time. I'm sorry I don't really have a solution for you. --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu