AMBER Archive (2002)

Subject: creating a solvent box

From: Bimo Ario Tejo (bimo7_at_linuxmail.org)
Date: Tue Aug 06 2002 - 12:23:13 CDT

Dear Amber users,

I have problem when creating a CCl4 solvent box. I have equilibrated the solvent and got ccl4box.xyz file. I converted it into ccl4box.pdb file using ambpdb (with new2oldparams). Up to this stage I have no problem

Then I loaded the .pdb file into xleap with its frcmod.ccl4 and ccl4.prep file. When I check the geometry, everything is OK, so I save it as ccl4box.lib and quit.

But then, when I loaded this ccl4box.lib into xleap again and check its geometry, xleap said there's no parameters for my solvent box. What's wrong? I have checked its geometry before save it as .lib file, but why when I loaded again into xleap seems all the parameters gone? Or I did a wrong protocol?

Any help is greatly appreciated.

Regards,
bimo 

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