Dear all, I am using test particle insertion (tpi) method to calculate the henry constant for CO2 dissovling in spce water. I have read the manual and also a webpage (https://www.svedruziclab.com/tutorials/gromacs/6-tpi/). However, the last step 'gmx mdrun -deffnm tpi -rerun npt' gave me the following error message 'Fatal error: Can not do TPI for multi-atom molecule with a twin-range cut-off For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors' I guessed that I have make rvdw and rcoulomb different. But setting different data for rvdw and rcoulomb did not work. Anyone know what I did wrong. Any advice? Thanks in advance
Yakun Chen -- 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 [email protected].
