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ywangd / mspms2

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Add option for using different inter-molecular potential models #41

Open GoogleCodeExporter opened 9 years ago

GoogleCodeExporter commented 9 years ago 
So that we can use potential models other than LJ, such as S.G. for Path
Integral.

Original issue reported on code.google.com by ywa...@gmail.com on 20 Mar 2008 at 1:15

GoogleCodeExporter commented 9 years ago 
The parameter is added in the input file. Currently, 0 is for LJ potential and 
1 is
for S.G. potential. However, 0 is useless now. That means it does not control LJ
calculation. It just turns off S.G. To avoid LJ calculations, we need to set the
atoms to be LJ ghosts. 

A new input data block is needed when S.G. is selected. The input parameters 
for S.G.
have their own units (atomic units). The results (not the input) have to be 
converted
to the proper units used by the program.

Original comment by ywa...@gmail.com on 23 Mar 2008 at 1:48

GoogleCodeExporter commented 9 years ago 
Need to make this parameter to control whether LJ interaction is needed. Modify 
the
code!!

Original comment by ywa...@gmail.com on 27 Mar 2008 at 4:58