bond order

From: Eoin Galligan <>
Date: Thu 15 Jun 2000 14:32:28 +0100 (BST)

Dear All,

I am trying to change bonds to double bonds within xleap. My molecule is
only a small ligand, methotrexate, and hence there are no residues.
Therefore, to change the bond order i entered

bond mtx.O mtx.C [=]

The error message i get is

bond:argument 1 is type string must be of type:[atom]

I had previously set the hybridisation of the O and C to sp2.

Obviously, I am not defining the variable of the atom correctly. How is
this done?

Any advice gratefully received.

With Regards, Eoin Galligan

tel: 0115 9515151 ext 66272
mobile: 07968 349629
mobile email:

Laboratory of Biophysics and Surface Analysis,
Institute of Pharmaceutical Sciences,
Nottingham University,
University Park,
NG7 2RD,
Received on Thu Jun 15 2000 - 06:32:28 PDT
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