Thanks- yes, I suspected this might be the case, however, in the context of a free energy calculation it seems difficult to associate the lookup table with a molecule type rather than an atom type. In other words, I have defined a molecule "Fe" which will change from Fe2 to Fe3.
So, its true that the code seems to want a single lookup table to be associated with the molecule from the beginning (rather than an atomtype), which suggests that I can't do what I want to do in a straightforward way. I thought of a possible fix last night- I could define two "molecules" Fe2 and Fe3, assign lookup tables using "energygrps" in the normal way. Then I could: (1) turn off the interaction between the two "molecules" (2) put in a constraint to force them to be on top of each other. Then I could fix things so that as lambda went from 0 1, the Fe2 turns on, and the Fe3 shuts off. -- View this message in context: http://gromacs.5086.n6.nabble.com/BAR-calculations-with-tabulated-non-bonded-potentials-tp4993395p4994644.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- 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
