Hello,
If you wish to minimize/MD with periodic boundary conditions - I hope it would be better for you to use solvateoct which typically gives a more uniform distribution of solvent around the solute.
Best wishes,
Jiten
----- Original Message -----
From: Helios Chen
To: amber.scripps.edu
Sent: Sunday, June 27, 2004 4:57 PM
Subject: AMBER: "Total vdw box size" information is gone
Dear all, I used "solvatecap" command to solvate a protein and everything is o.k when I save the the topology and coordinate files by "saveAmberParm" command. But I have a question, why the "Total vdw box size" information are not appeared at last line in my coordinate file. I cann't do minimize by Sander because of lacking these. Are there any method to get them?
Thanks in advance.
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Received on Mon Jun 28 2004 - 15:53:01 PDT
