We have a molecule, and have run two sets of Gibbs energy calculation, making the charge disappear. One molecule has the normal charges, the other all the charges are doubled. Taking the dHdl results for both and plotting against the charge of a selected atom (charge based at each lambda value) should those results over lap?
I thought that they would, since charge only is being changed, and it is a linear function of lambda. However, are getting some deviation closer to the lambda=0 values for the normal charge, it is lower than the double charged molecule around lambda = 0.5 Can provide graphs etc when I am back at my workstation. Any suggestions on whether should be over lapping or what we may be doing incorrectly? Catch ya, Dallas Warren-- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
