Dear Justin,I want to use?GridMAT-MD program?for last 70 ns my simulation, wat
must i do?Many thanks,Mrs. Mahdavi
On Friday, January 9, 2015 11:13 AM,
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Today's Topics:
1. Re: RDF plot with large g(r) values (Kester Wong)
2. Changing number of processors after a job restart (Nash, Anthony)
3. Re: gromacs.org_gmx-users Digest, Vol 129, Issue 32 (asasa qsqs)
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Message: 1
Date: Fri, 9 Jan 2015 11:34:19 +0900
From: Kester Wong kester2...@ibs.re.kr
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] RDF plot with large g(r) values
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Message: 2
Date: Fri, 9 Jan 2015 07:00:34 +
From: Nash, Anthony a.n...@ucl.ac.uk
To: gmx-us...@gromacs.org gmx-us...@gromacs.org
Subject: [gmx-users] Changing number of processors after a job
restart
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Hi all,
This is probably quite a fundamental bit of knowledge I am missing (and
struggling to find). In an effort to just get a system running rather than
waiting on a queue I am considering taking my job which has already ran for 48
hours and reducing the requested number of nodes. I would use the usual -cpi
.cpt -noappend notation in the job script to resubmit.
I have a feeling though, that all manor of parallel calculations were preserved
in the check point file and are loaded upon restart. Would my job reload and
recalculate all the relevant cell decomposition, etc., without throwing up an
error.
Many thanks
Anthony
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Message: 3
Date: Fri, 9 Jan 2015 07:42:42 + (UTC)
From: asasa qsqs sanaz_d...@yahoo.com
To: gromacs.org_gmx-users@maillist.sys.kth.se
gromacs.org_gmx-users@maillist.sys.kth.se
Subject: Re: [gmx-users] gromacs.org_gmx-users Digest, Vol 129, Issue
32
Message-ID:
644329394.987672.1420789362616.javamail.ya...@jws106125.mail.bf1.yahoo.com
Content-Type: text/plain; charset=UTF-8
Dear Justin,I want to use?GridMAT-MD program?for last 70 ns my simulation, wat
must i do?Many thanks,Mrs. Mahdavi
On Friday, January 9, 2015 5:21 AM,
gromacs.org_gmx-users-requ...@maillist.sys.kth.se
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Today's Topics:
? 1. Re: Error : Atomtype not found (Justin Lemkul)
? 2. rotating triclinic box (felipe zapata)
? 3. Re: rotating triclinic box (Tsjerk Wassenaar)
? 4. compiling issue (?ric Germaneau)
? 5. Re: compiling issue (?ric Germaneau)
? 6. Re: RDF plot with large g(r) values (Kester Wong)
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Message: 1
Date: Thu, 08 Jan 2015 10:27:26 -0500
From: Justin Lemkul jalem...@vt.edu
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Error : Atomtype not found
Message-ID: 54aea1de.6020...@vt.edu
Content-Type: text/plain; charset=windows-1252; format=flowed
On 1/8/15 10:14 AM, protim chakraborti wrote:
Respected Dr. Lemkul
Thanks for the suggestion. I have checked the ffnonbonded.itp and found
that copper is entered out there in the following form and format
; Ions and noble gases (useful for tutorials)
Cu2+? ? 29? ? ? 63.54600? ? ? ? 2.00? ? A? ? ? 2.08470e-01? ? 4.76976e+00
Ar? ? ? 18? ? ? 39.94800? ? ? ? 0.00? ? A? ? ? 3.41000e-01? ? 2.74580e-02
would this be not be suffice or i need to add Cu separately? or may be I
have to run
