[gmx-developers] LJ calculation

[sadhna]

hi,
	I would like to calculate the energy terms (LJ. coul and
potential) of a peptide molecule of approximately 30mer length
directly, without doing energy minimisation or MD. My structures can have
unusually high energy value, because i am doing automated mutation on
specific sites of the peptide, to get an ideal rotamer combination at the
chosen site.


thanks

sincerely
sadhna