Pressure and temperature assumptions for plugin computations

User 0cf6155cf3

14-07-2008 23:16:00

Is it safe to assume that Marvin plug-ins, such as the protonation, pKa, & major microspecies plugins assume standard temperature and pressure when they perform their calculations?

Thank you,

~Tomer Altman

SRI, International


User 851ac690a0

15-07-2008 08:11:00


Yes. The parameters are calculated under standard environmental conditions: room temperature (298K) and atmospheric pressure (101325Pa).


User 0cf6155cf3

15-07-2008 17:20:23

Thank you for your prompt reply!