[gmx-users] genbox

[Pedro Alexandre de Araujo Gomes Lapido Loureiro]

> >No. In fact, I am solvating a peptide (out.gro) in a box with water and
> TFE
> >(tfe.gro).
> >With the option -ci, I am using only one molecule because the manual (pg.
> 216)
> >says so.
> >The command line is:
> >genbox -cp out.gro -ci tfe.gro -o mshtfe1.gro
> 
> But if either out.gro or tfe.gro already contains water it's not going to
> work.
> You want to first add some tfe to your peptide (is your box big enough?
> check last line in out.gro) and then add water.
> 
> 
> Groeten, David.

Sorry, if my message was not clear.
out.gro contains only a peptide in a box (generated by editconf).
tfe.gro contains 1 TFE molecule.
The complete command was:
genbox -cp out.gro -cs -ci tfe.gro -o mshtfe1.gro, to insert water and TFE at
the same time.

Cheers, Pedro.
--
Pedro Alexandre Lapido Loureiro
Laboratório de Física Biológica
Instituto de Biofísica
UFRJ
Brasil