> Hello, > I'm still working on the CHARMM ff convertion into the Gromacs standards > and I wonder how exactly to convert kcals of CHARMM in to Gromacs' > KJoules. I have found 3 different constants (at least?) > - officially (SI) : 1 kcal = 4.1868 kJ > - but often : 1 kcal = 4.184 kJ > - in my graduate courses of thermodynamics = 1 kcal = 4.185 kJ > > Who's right? It's probaly a debat with no end and the three answers are > probably correct ;-). But which conversion should be applied in our case?
There's some light shed here http://en.wikipedia.org/wiki/KCal#Versions, so it depends on the age of your source and the way it defines a calorie. I think the advice there is sound and it doesn't matter, but I have always applied 4.184 in doing such conversions in chemistry. Mark _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
