[gmx-users] segmentation fault in vanilla TI calculation, death without further noitice
mbx0009 at yahoo.com
Tue Mar 18 11:29:44 CET 2014
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
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
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