[gmx-users] pdb information

Justin Lemkul jalemkul at vt.edu
Mon Dec 29 17:12:37 CET 2014

On 12/29/14 11:08 AM, elham tazikeh wrote:
> Dear GMX users
> i d like to know about pdb information
> for instance, when i defined concentration of an ion by genion (-conc),
> gromacs added  ion(s) to my structure
> Now, my question is:
> in a pdb e.g. (1ZE9: Amyloid beta peptide+Zn+2), there is only one cation
> in pdb file
> i want to know about its concentration?
> my mean is one Zn+2 ion equal *what concentration*?
> regards

Think back to general chemistry.  Without a defined volume, you can't define 



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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