Anal could do it.
Jack
On Tue, 15 Mar 2005 14:45:47 -0500, lei jia <jial.broyde.nyu.edu> wrote:
> Dear Amber users,
>
> I am using MM-PBSA generated sander input file to calculate the
> component interactions of a group of atoms. I had no problem to
> calculate them on the residue level by using the RES card. I wonder if I
> can do that on the atom level by using the ATOM card in the group
> specification section. If not, what can I do to calculate the
> interactions between the whole molecule and several atoms belong to the
> molecule. Thanks a lot!
>
> Lei
>
> Here are my input files and error messages from the output:
> #############################################################
> File generated by mm_pbsa.pl. Using MM
> &cntrl
> ntf = 1, ntb = 0, dielc = 1,
> idecomp= 1,
> igb = 2, saltcon= 0,
> offset = 0.09, extdiel= 78.5,
> gbsa = 0, surften= 1.0,
> cut = 99999.0, nsnb = 99999,
> scnb = 2.0, scee = 1.2,
>
> imin = 1, maxcyc = 1, ncyc =0,
> &end
> Residues considered as REC
> RRES 1 22
> END
> Residues to print
> ATOM 173 182
> END
> END
> ######################################################
> ----- READING GROUP 2; TITLE:
> Residues to print
> ***PROBLEMS WITH GROUPATOM 173 182 0 0 0 0 0
> 0 0 0 0 0 0 0*******
>
> Number of atoms in this group = 0
>
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Received on Wed Mar 16 2005 - 00:53:01 PST
