AMBER Archive (2005)

Subject: Re: AMBER: in vacuo?

• Previous message: anwar_at_cdfd.org.in: "AMBER: floating point exception"
• Maybe in reply to: Yam: "AMBER: in vacuo?"
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Dear Yam!

What you should do is count binding free energy in water and compare
this with calculations in vacuo. In my opinion this energies should
not be the same becauce of conformations of molecules.

Hope I helped.
Pawel G.

/Dear all,
/
/Hello. Can binding free energy to be calculated for an
/in vacuo system?
/
/Thanks.
/
/
/
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• Previous message: anwar_at_cdfd.org.in: "AMBER: floating point exception"
• Maybe in reply to: Yam: "AMBER: in vacuo?"
• Next in thread: Nelson Fonseca: "AMBER: MM-PBSA and 1-4 nonbonded interactions"
• Reply: Nelson Fonseca: "AMBER: MM-PBSA and 1-4 nonbonded interactions"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]