[gmx-users] PME-User

Sang-Min Park sanni at theochem.uni-frankfurt.de
Wed Jul 2 01:24:18 CEST 2008

Dear all,

I have some questions concerning the usage of tables :

1. If one choose ' coloumbtype = User ' then GROMACS would calculate 
only the interaction according to the user specfied table within the 
specified cut off 'rcoloumb' and 'rlist'. The interaction beyond the cut 
offs would not be treaten according to the user specified potential. Is 
this right ?

2. When I set 'PME-User' then my question is how PME works together 
with coloumb potential functions specified in the table different from 
the 'normal' coloumb interaction : ~1/r. ?

3. What exactly means the statement of David :
" Added support for a combination of PME and USER determined coloumb 
potentials. The user has to take care that the combination of Coloumb and 
standard PME makes sense. " (Mon Feb 7 )

Thank you for your time
Sang Min

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