[gmx-users] Re: Using Morse potentials with ENCAD force field
chaban at univer.kharkov.ua
Tue Aug 26 12:28:01 CEST 2008
> Using the parameters listed earlier I equalized my system after trying to
> place the oxygen and nitrogen molecules evenly throughout my system. The
> result showed the nitrogen molecules fairly even throughout the system but
> all the oxygen molecules on one side. Any ideas on why the system might not
> be equalizing out to an even distribution of oxygen by nitrogen?
What's the density of O2 and N2 in your system?
What's "all the oxygen molecules on one side"? What side?
Are you sure no occasional charges are present on some site in your
Vitaly V. Chaban
School of Chemistry
National University of Kharkiv
Svoboda sq.,4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua
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