Dear all Hi. We have a question regarding the implementation of free energy calculations in Gromacs that we have been trying for long time to decipher.
The question is the following: When transforming molecule A to B if the non bonded interactions are changed through the topology file e.g: [ atoms ] ; nr type resnr resid atom cgnr charge mass typeB chargeB massB 1 HC 1 PCH3 H1 1 0.123 1.0080 HC 0.0 1.0080 , will the the interactions of this atom with all the other atoms be affected by this change of charge? We will really appreciate help. Thanks in advance, Best regards, Asaf -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.