HI
I am simulating the protein + ligand + water molecules system.
In the experimental work, the concentration of ligand is pretty low, say
under 20 mM (avearge 18 ligands attached on one protein)
It will be a huge system to create a system with 20 mM and it will take lot
of simulation time.
Chih-Ying Lin wrote:
HI
I am simulating the protein + ligand + water molecules system.
In the experimental work, the concentration of ligand is pretty low, say
under 20 mM (avearge 18 ligands attached on one protein)
It will be a huge system to create a system with 20 mM and it will take
Mark already answered this:
http://lists.gromacs.org/pipermail/gmx-users/2010-January/047825.html
--original message --
HI
I am simulating the protein + ligand + water molecules system.
In the experimental work, the concentration of ligand is pretty low, say
under 20 mM (avearge 18 ligands
Hi
From Justin,
If you say that you have 20 mM
of ligand, which corresponds to 18 ligands attached to one protein, why not
just
put 18 molecules in your unit cell with one protein?
= I want to save the simulaiton time since i will run the simulation up to
1 micro-sencond.
= 18 ligand + one
Chih-Ying Lin wrote:
Hi
From Justin,
If you say that you have 20 mM
of ligand, which corresponds to 18 ligands attached to one protein, why
not just
put 18 molecules in your unit cell with one protein?
= I want to save the simulaiton time since i will run the simulation up
to 1
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