From: Xiongce Zhao (zhaox_at_ornl.gov)
Date: Fri Dec 01 2006 - 07:44:12 CST
what water model do you use? many water models are built with their vdW
energy repulsive at the total energy minimum. In NAMD, vdW and
electrostatics are separately calculated, which may result in pure
positive vdW energy. But the total energy (elec+vdW) should be negative.
On Thu, 2006-11-30 at 17:44, AYTUG TUNCEL wrote:
> Dear all,
> I have a two chain (receptor = 452, ligand = 451 residue) protein explicit solvent, 5ns simulation. When I look to the .out file I see that even the electrostatic energy is very negative (-351813.6281) the vdw energy is very high, it is 25662.5684. These values are from the last frame. Is this kind of high vdw value normal or is it too high? or is it related to the size of the system. thanks in advance.
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