I converted a pdf file to mol file with Gaussian Viewer.
I used xleap to load but it can not work.
this is the e.g. of my mol file converted from Gaussian.
------------------------------------------------------
#
# Created by GaussView 3.07
#
#
#
.<TRIPOS>MOLECULE
Molecule Name
35 36
SMALL
NO_CHARGES
.<TRIPOS>ATOM
1 C1 0.8518 1.6927 0.2916 C
2 H2 -0.0122 2.0457 0.8186 H
.......
------------------------------------------------------------
if i changed the Gaussian file as the following. xleap works:
-----------------------------------------------------------
......
.<TRIPOS>MOLECULE
*SUS*
35 36
SMALL
NO_CHARGES
.<TRIPOS>ATOM
1 C1 0.8518 1.6927 0.2916 C *1 SUS 0*
2 H2 -0.0122 2.0457 0.8186 H *1 SUS 0*
.....
--------------------------------------------------------------------
Can anyone help explain the meaning of the format of mol for xleap?
what is meaning of 1 SUS 0 after the x, y, z coordinates? i know the last
one is for partial charge
what is the meaning of first two ones.
i am new to amber
thanks.
Jim
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Received on Thu Jan 28 2010 - 16:30:02 PST
