|
|||||||||||||||||||||||||||||||||
AMBER Archive (2004)Subject: Re: AMBER: why delete water molecule
From: Dr. Yong Duan (yduan_at_albert.chem.udel.edu)
Dear Helios:
Although it has been advised that the crystal waters should be removed,
yong
On Tue, 4 May 2004, Helios Chen wrote:
> Dear all, I saw some papers about run molecular dynamic with adding solvent(ex. TIP3P, TIP4P), but I have a question. Why they delete all water molecules in origin PDB file before adding solvent? Are there any difference between them? In another word, does the energy for adding solvent with deleting all water molecules differ from adding solvent without deleting any water molecules?
-----------------------------------------------------------------------
| |||||||||||||||||||||||||||||||||
|