[gmx-users] Re: Solvent

Alan Wilter Sousa da Silva alan at biof.ufrj.br
Fri Feb 21 15:11:32 CET 2003

It sounds a great tip!  Maybe should be included in GMX realese.

However, using index.ndx it works fine for me.


On Fri, 21 Feb 2003, Dmytro wrote:

> I'm sorry, i found a mistake.
> I have few crystal waters I want them to be separated from bulk water. I
> made a new entry for a molecultype X2O in rtp file were I preserved all
> parameters of water from HOH but used another names for hydrogens like
> XW1 and XW2. But I made a mistake: instead of using OW I used O for
> oxygen atom and GROMACS consider it as carbonyl one. When I changed all
> oxygens from O  to OW in crystal waters X2O it works ok.

Alan Wilter S. da Silva
 Laboratório de Física Biológica
  Instituto de Biofísica Carlos Chagas Filho
   Universidade do Brasil/UFRJ
    Rio de Janeiro, Brasil

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