[gmx-developers] LJ calculation

sadhna sadhana at che.iitb.ac.in
Wed Aug 7 13:46:38 CEST 2002


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






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