Hello GROMACS users, I am running NVT alchemical free energy simulations (change in atom number, bonding, etc.). These simulations appear to go well at all lambda values below 1.0. At lambda=1.0, the system returns an error before or during the first step:
WARNING: Listed nonbonded interaction between particles 541 and 554 at distance 183739120.000 which is larger than the table limit 5.500 nm. However the same system (input structure + topology + mdp-settings) will minimize without any issue at same lambda=1.0 setting. I am not sure what is going wrong. Best, Eric -- 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.
