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

[Anton Feenstra]

David van der Spoel wrote:
> That would be excellent for debugging rotten starting structures too.

Yes - although in that case you may want to have interactions added per atom pair.

> Call it g_strain

or it may be an option to gmxdump - it will need to be kernel anyawy (?).
I'd like to use as much of the standard force routines as possible...


-- 
Groetjes,

Anton
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|  _   _  ___,| K. Anton Feenstra                                     |
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