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How can I build a surface in Hyperchem ?

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Member
Registered: Nov 2009
Posts: 4
Hi...
I have a crystal structers in pdb format.
I like to investigate the interaction of a special molecule
with surfaces of this crystal...what should I to do?
I like the atoms of crystals be fixed during the optimization.

Thanks.
Administrator
Registered: Aug 2007
Posts: 200
I haven't used Hyperchem for a decade but it probably allows you to read pdb files. If not, figure out what format it wants, then use one of the many available free visualization programs that would read a pdb format and export it to other formats, like xyz. Also, apparently Hyperchem can use periodic boundary conditions too, so you can build a unit cell that will match the structure you have.
About fixing the crystal, check the manual for options like "partial optimization", "fixing atoms during optimization", etc. Sorry, wasn't very helpful, but just read the relevant section of the manual and play with the program, it's the best way to figure out things like that, that are pretty much standard options in every package.

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iOpenShell » Technical questions » How can I build a surface in Hyperchem ?