figured it out ... the new soft core thingy (48-1) does not seem to be very stable at single precision ...
if i use sc-alpha = 0.5 sc-r-power = 6 instead of sc-alpha = 0.002 sc-r-power = 48 it seems to work this has in fact been observed earlier ... see the comments in the ethanol solvation free energy example at alchemistry.org mic -- View this message in context: http://gromacs.5086.x6.nabble.com/segmentation-fault-in-vanilla-TI-calculation-death-without-further-noitice-tp5015242p5015247.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- 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.
