Hi, I have trouble getting ring-puckering sampled in a conformational search
obabel ./ligand.mol2 -O qq.pdb --confab --conf 1000000 There's a 6-ring ( C1=Ccccc1 ) in there which should have 2 possible puckerings but I'm getting only one. Any tips? Increasing the energy (--ecutoff ) didn't help thanks, E ------------------------------------------------------------------------------ Developer Access Program for Intel Xeon Phi Processors Access to Intel Xeon Phi processor-based developer platforms. With one year of Intel Parallel Studio XE. Training and support from Colfax. Order your platform today. http://sdm.link/xeonphi _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
