*Subject:* Re: [gmx-users] New ion parameters and OPLS-AA
Read the manual. You can explicitly declare all of your cross terms
rather than using the same mixing rule for all terms. You can easily
write a script to modify your input files accordingly,
Andrew
On Tue, Dec 15, 2009 at 4:06 PM, Reza
for GROMACS users gmx-users@gromacs.org
Sent: Wed, December 16, 2009 3:10:13 AM
Subject: Re: [gmx-users] New ion parameters and OPLS-AA
On 12/15/09 11:03 PM, Reza Salari wrote:
Thanks for your response.
While I will try that (although it seems it needs quite amount of
scripting), I remember in the past
different approaches.
Regards,
Reza Salari
From: Alexandre Suman de Araujo asara...@if.sc.usp.br
To: gmx-users@gromacs.org
Sent: Wed, December 16, 2009 11:36:50 AM
Subject: Re: [gmx-users] New ion parameters and OPLS-AA
If you decide to change the ions parameters
@gromacs.org
*Sent:* Wed, December 16, 2009 11:36:50 AM
*Subject:* Re: [gmx-users] New ion parameters and OPLS-AA
If you decide to change the ions parameters, you can use the method
described here:
http://pubs.acs.org/doi/abs/10.1021/jp064835t?prevSearch=%255Bauthor%253A%2Bde%2BAraujo
, December 16, 2009 1:08:58 PM
Subject: Re: [gmx-users] New ion parameters and OPLS-AA
Thank you very much. That sounds interesting!
BTW, I finally found out that the only way to use parameters developed using
different combination rules together, is to define them manually
Hi All,
Recently there has been a new set of ion parameters published by Joung and
Chetham and I am interested in running some test runs using these parameters.
These set of parameters are based on using LB rule (arithmetic mean) for sigmas.
However I am using OPLS-AA ff so I am using the
Read the manual. You can explicitly declare all of your cross terms rather
than using the same mixing rule for all terms. You can easily write a
script to modify your input files accordingly,
Andrew
On Tue, Dec 15, 2009 at 4:06 PM, Reza Salari resa...@yahoo.com wrote:
Hi All,
Recently
for GROMACS users gmx-users@gromacs.org
Sent: Tue, December 15, 2009 4:34:18 PM
Subject: Re: [gmx-users] New ion parameters and OPLS-AA
Read the manual. You can explicitly declare all of your cross terms rather
than using the same mixing rule for all terms. You can easily write a script
to modify
Hi Reza,
--
Message: 4
Date: Tue, 15 Dec 2009 14:03:36 -0800 (PST)
From: Reza Salari resa...@yahoo.com
Subject: Re: [gmx-users] New ion parameters and OPLS-AA
To: Discussion list for GROMACS users gmx-users@gromacs.org
Message-ID: 858209.12986...@web35303
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