AMBER Archive (2008)

Subject: Re: AMBER: a question

From: Adrien Delmont (
Date: Mon Sep 29 2008 - 07:53:51 CDT

Dear Ross Walker, Thank you very much for your reply. I fallowed your suggestion and examined  Tutorial B1. I decided to use a orthorhombic box. Regards, Adrien ----- Original Message ---- From: Ross Walker <> To: Sent: Monday, September 29, 2008 7:56:00 AM Subject: RE: AMBER: a question Hi Adrien,   This really depends on what your solute actually looks like. Both commands are fine here, one will give you a orthorhombic box while the other will give you a truncate octahedron, they both tessellate in 3 dimensions so give you a full periodic system. The difference is in how many solvent molecules are taken to build the unit. If your molecule is long and narrow and you don't expect it to rotate on the timescale of the simulation then a orthorhombic box is more efficient in terms of the number of solvent molecules required. If you solute is approximately spherical, however, then a truncate octahedron is better. Take a look at tutorial B1 on since this gives an explanation of how a truncated octahedron works.   Note, you may want to check if anybody has parameterized the solvents you want to use - otherwise if you are using, say GAFF parameters, then you should check that you get the expected density, radial distribution functions etc.   Good luck, Ross [] On Behalf Of Adrien Delmont Sent: Sunday, September 28, 2008 3:08 PM To: Subject: AMBER: a question   Dear All,   I'm using Amber 9 v. I want to run a simulation with many n-alkane molecules. And I want to learn that which command is more suitable Ħsolvatebox or solvateoct˘ in order to generate  a 'simulation' box containing lots of my own moleculesfor using alkanes simulations in Amber? Could you give me some information about this ? Many Thanks in advance Adrien

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