[gmx-users] genbox

David van der Spoel spoel at xray.bmc.uu.se
Wed May 1 19:44:57 CEST 2002

On Wed, 1 May 2002, Pedro Alexandre de Araujo Gomes Lapido Loureiro wrote:

>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.
I see, but you cannot do it in one go I think. Try
genbox -cp out.gro -ci tfe.gro -o mshtfe1.gro -nmol 50
and then 
genbox -cp  mshtfe1.gro -cs -o out2

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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