From owner-chemistry@ccl.net Thu Jul 17 09:29:01 2014 From: "Andras Borosy andras.borosy]^[givaudan.com" To: CCL Subject: CCL: NAMD vs GROMACS? Message-Id: <-50333-140717092307-21707-uaZpWCma980pYwcoVlFKpw!^!server.ccl.net> X-Original-From: Andras Borosy Content-Type: multipart/alternative; boundary="=_alternative 0049847AC1257D18_=" Date: Thu, 17 Jul 2014 15:23:01 +0200 MIME-Version: 1.0 Sent to CCL by: Andras Borosy [andras.borosy.:.givaudan.com] This is a multipart message in MIME format. --=_alternative 0049847AC1257D18_= Content-Type: text/plain; charset="US-ASCII" Dear Vitaly, As my complexes are not two large I chose NAMD (which can be started also > from MOE directly :) Do you happen to know how NAMD can be run parallel on multicore processors? Best regards, Andras Borosy > From: "Dr. Vitaly Chaban vvchaban%x%gmail.com" To: "Borosy, Andras " , Date: 07/05/2014 12:34 AM Subject: CCL: NAMD vs GROMACS? Sent by: owner-chemistry+andras.borosy==givaudan.com+*+ccl.net Sent to CCL by: "Dr. Vitaly Chaban" [vvchaban##gmail.com] I believe NAMD is somewhat easier while gromacs is faster. Dr. Vitaly V. Chaban On Wed, Jul 2, 2014 at 10:20 AM, Andras Borosy andras.borosy[]givaudan.com wrote: > Dear Colleagues, > > I wish to run MD simulations by using a relatively small host system (with > a small organic guest molecule) in batch mode at a parallel RedHat linux > computer. NAMD vs GROMACS (or anything else) would be better for a novice? > > Many thanks, > > Andras Borosyhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--=_alternative 0049847AC1257D18_= Content-Type: text/html; charset="US-ASCII"
Dear Vitaly,

As my complexes are not two large I chose NAMD (which can be started also from MOE directly :)

Do you happen to know how  NAMD can be run parallel on multicore processors?

Best regards,

Andras Borosy



From:        "Dr. Vitaly Chaban vvchaban%x%gmail.com" <owner-chemistry+*+ccl.net>
To:        "Borosy, Andras " <andras.borosy+*+givaudan.com>,
Date:        07/05/2014 12:34 AM
Subject:        CCL: NAMD vs GROMACS?
Sent by:        owner-chemistry+andras.borosy==givaudan.com+*+ccl.net




Sent to CCL by: "Dr. Vitaly Chaban" [vvchaban##gmail.com]
I believe NAMD is somewhat easier while gromacs is faster.


Dr. Vitaly V. Chaban


On Wed, Jul 2, 2014 at 10:20 AM, Andras Borosy
andras.borosy[]givaudan.com <owner-chemistry||ccl.net> wrote:
> Dear Colleagues,
>
> I wish to run MD simulations by using  a relatively small host  system (with
> a small organic guest molecule) in batch mode at a parallel RedHat linux
> computer. NAMD vs GROMACS (or anything else) would be better for a novice?
>
> Many thanks,
>
> Andras Borosy
>
>


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