From: Jeffrey Potoff (jpotoff_at_chem1.eng.wayne.edu)
Date: Tue May 24 2011 - 09:04:53 CDT
Create a PDB file for each molecule.
Build with a TCL script. Each entry in the TCL script corresponds to a
particular molecule.
psfgen <<ENDMOL
topology top_all27_prot_lipid.inp
segment TIP3 {
pdb water.pdb
auto none
first none
last none
}
segment CAL {
pdb cal.pdb
auto none
first none
last none
}
segment CLA {
pdb cla.pdb
auto none
first none
last none
}
#Read coordinates
coordpdb water.pdb TIP3
coordpdb cal.pdb CAL
coordpdb cla.pdb CLA
writepsf setup.psf
writepdb setup.pdb
PAUL NEWMAN wrote:
> Dear NAMD Users,
>
> I am building the psf file of two different molecules. I was wondering
> if there is a way to join then into one file for the simulation in NAMD.
>
> Thanks again for your help
>
> --
> Cheers,
>
> Paul
>
>
-- ====================================================================== Jeffrey J. Potoff jpotoff_at_chem1.eng.wayne.edu Associate Professor Wayne State University Department of Chemical Engineering and Materials Science 5050 Anthony Wayne Dr Phone:(313)577-9357 Detroit, MI 48202 Fax: (313)578-5815 http://potoff1.eng.wayne.edu ======================================================================
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