Hi, I'm not clear on the meaning and implications of this warning message from grompp:
WARNING 1 [file ../md.mdp]: With coulomb soft core, the reciprocal space calculation will not necessarily cancel. It may be necessary to decrease the reciprocal space energy, and increase the cutoff radius to get sufficiently close matches to energies with free energy turned off. Can anybody help me understand this better? In what context are we talking about cancellation? Around a thermodynamic cycle, or in a more narrow sense? Why would we not see such a cancellation? In my understanding, if we have an A state with a certain set of charges and a B state with another, the end states at lambda=0 and lambda=1 should match exactly what you would see if you evaluated the A and B states independently without using the free energy code. Soft core vdW or coulomb would only affect the shape of the pathway connecting them and not the end points. So I'm having trouble seeing what kind of cancellation we're relying upon. Thanks in advance for any insights! -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
