[gmx-users] Can a Serial MD simulation be continued in, Parallel?

[Sridhar Acharya]

Hi,

But will that not do a new simulation  rather than an exact continuation of the previous simulation?


sridhar


------------------------------

Message: 4
Date: Thu, 29 Jun 2006 18:48:45 +1000
From: Mark Abraham <Mark.Abraham at anu.edu.au>
Subject: Re: [gmx-users] Can a Serial MD simulation be continued in
	Parallel?
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Message-ID: <44A393ED.2040607 at anu.edu.au>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed

Sridhar Acharya wrote:

>> Dear GMX-users
>> 
>> I want to know whether a MD simulation that was run as a serial job 
>> could be continued in parallel using tpbconv?
>> If so, how to give the number of processors for the command?
>  
>
There's no reason you couldn't use grompp with the .trr and .edr files 
as inputs to generate a .tpr for a different number of processors. There 
must be a numerical perturbation to your model physics in doing so - 
you're adding up lists of numbers in different orders - but the effect 
should be negligible within the MM approximation. Mark 
------------------------------

-------------- next part --------------
A non-text attachment was scrubbed...
Name: sridharfirst.vcf
Type: text/x-vcard
Size: 325 bytes
Desc: not available
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20060629/d6dc661d/attachment.vcf>