[gmx-users] How to print out vdw-14 energy terms for each pair in minimization?

[Anton Feenstra]

Ruhong Zhou wrote:
> David,
> 
> Thanks for the quick reply. The LJ combining rule has been fixed a while 
> ago, also this is not due to the Kcal/mol -> KJ/mol conversion factor 
> (4.1868 vs. 4.184 I found a while ago).  In fact, the energy difference 
> for LJ14 is quite large for this ligand. The Gromacs's LJ14 energy is 
> 1403.2 KJ/mol, while the IMPACT value is only 48.13 Kcal/mol =  201.37 
> kJ/mol. 
> 
> Is there a way that I can easily modify the source and print out each 
> energy term? If yes, which files should I moidfy? Thanks. I also checked 
> tpr file using gmxdump, but no obvious problems found.

While we're at this subject, in general terms it would be good to have
a tool that parses the topology and parameters, and prints out the energy
values for each of the interactions defined. That would be wonderful for
all sorts of topology and/or forcefield debugging. If I run into something
like this soon, I might write it myself, otherwise I challenge anybody to
beat me to it! :-)


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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