Hello, So this command used to work fine: editconf -bt triclinic -f Complex.pdb -o Complex.pdb -d 1.0
Now, with gmx 4.0 (from fink for Mac Intel Leopard), I got a warning: WARNING: No boxtype specified - distance condition applied in each dimension. (no box information is inserted in the pdb file as it used to do in gmx 3) and then when I try: genbox -cp Complex.pdb -cs ffamber_tip3p.gro -o Complex_b4ion.pdb -p Complex.top I get this error: ------------------------------------------------------- Program genbox, VERSION 4.0 Source code file: gmx_genbox.c, line: 744 Fatal error: Undefined solute box. Create one with editconf or give explicit -box command line option ------------------------------------------------------- If I change '-o Complex.pdb' to '-o Complex.gro' and so on (i.e, if I use gro instead of pdb), all work fine. So, pdb format is not ok anymore with gmx commands or there's a bug here? Many thanks in advance, Alan -- Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate Department of Biochemistry, University of Cambridge. 80 Tennis Court Road, Cambridge CB2 1GA, UK. >>http://www.bio.cam.ac.uk/~awd28<<
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