In xleap I did the following:
solvatebox x TIP3PBOX 5
Solute vdw bounding box: 34.786 34.000 24.736
Total bounding box for atom centers: 44.786 44.000 34.736
Solvent unit box: 18.774 18.774 18.774
Total vdw box size: 47.686 47.275 37.638 angstroms.
Volume: 84849.507 A^3
Total mass 30854.016 amu, Density 0.604 g/cc
Added 1046 residues.
In mdin the cut off is 10 A
Thanks
Kirtana
On Wed, Dec 7, 2011 at 6:19 PM, Bill Ross <ross.cgl.ucsf.edu> wrote:
> > My simulation run has good enengetics for a high solute concentration
> about
> > (by wt%) and also goes through ,whereas when I use this fo a 50wt% of
> > solute concentration I get severe temperature
> > rise
>
> What leap solvatebox cutoff did you use, and what cutoff in mdin?
>
> Bill
>
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Received on Wed Dec 07 2011 - 16:00:02 PST
