[gmx-users] (3x3) Hessian matrix without minimization

Hyuntae Na htna at hotmail.com
Thu Jun 14 09:04:32 CEST 2012

Dear All, I want to get a hessian matrix without minimizing a protein molecule. Essentially, I want to get the 3x3 hessian matrice of each atom (which is the diagonal term of the 3n x 3n hessian matrix). Would you help me to get it? Thanks a lot. Best regards,-- Hyuntae 		 	   		  
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