[gmx-users] transfer free energy

[Anton Feenstra]

Ilya Chorny wrote:
> Hi All I could really use some help on this simple formating issue.
> Any help would be greatly appreciated.
> 
> I am attempting to calculate a transfer free energy but I needed to
> create atoms  such as LJ1 and LJ2 and so on. I made the following
> adjustments to ffoplsaanb.itp but when I run gromp I get an error
> message.

You addition appears to be in the LJ interaction section (don't remember
what it is called), which involves LJ parameters to use between *pairs* of
atom types. In addition to this, there is an [atomtypes] section which
lists all atom types *per se*, giving their 'base' LJ parameters as well
as mass (and some others?). Check the manual chapter on topologies, and on
file formats.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
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