Dear users,
I apologise if this is a stupid question, however after a morning of
searching I have not been able to find the answer.
1. I have a sample itp file and it contains a section like this:
[ atomtypes ]
CF CF 6 12.01100 0.2588 A 3.50000e-01 2.56134e-01
HF HF 1 1.00800 0.1000 A 3.50000e-01 4.28529e-01
I can't work out what the column containing the "6" and "1" is for. Can
anyone help? It's not documented anywhere that I can find.
2. I notice that there are many types of "atomtypes" fields. From the
manual:
[ atomtypes ]
;name mass charge ptype c6 c12
O 15.99940 0.000 A 0.22617E-02 0.74158E-06
OM 15.99940 0.000 A 0.22617E-02 0.74158E-06
This is clearly a different format to my sample above. Why does the format
vary? I know the above format is not wrong because it runs succcessfully in
a test-run. How does gromacs know which format to use correctly?
I appreciate any help.
Thank you.
Best regards,
James
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