My group works with the bicarbonate and similar anions in the context
of CO2 chemisorption.
You must exercise serious caution to assign correct electrostatic
potential at the surface of the anion and account for
hydration/solvation effects within the force field derivation
procedure.
On Fri, S
2015 14:11
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Force field selection for free Bicarbonate molecules
in solution
On 9/4/15 9:07 AM, Faulkner, Matthew wrote:
> Thank you Justin,
>
> Do you know a suitable force field to use for a topolgy from PRODRG? I am
> aware that the t
On 9/4/15 9:07 AM, Faulkner, Matthew wrote:
Thank you Justin,
Do you know a suitable force field to use for a topolgy from PRODRG? I am aware
that the topology from PRODRG may now be of the best quality but I want to run
a short MDS as proof of concept first to see if the events I am interes
field selection for free Bicarbonate molecules
in solution
On 9/4/15 7:42 AM, Faulkner, Matthew wrote:
> I am trying to find a suitable force field for using Bicarbonate in an
> aqueous environment in my MDS. I can't find anything where Bicarbonate has
> been used this way in
On 9/4/15 7:42 AM, Faulkner, Matthew wrote:
I am trying to find a suitable force field for using Bicarbonate in an
aqueous environment in my MDS. I can't find anything where Bicarbonate has
been used this way in gromacs in the literature, does anybody know of a
reference for me or have advice o
:26
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Force field selection for free Bicarbonate molecules
insolution
Matthew,
Quick question, what are you trying to examine with the addition of bicarbonate?
-Micholas
===
Micholas Dean Smith, PhD.
Post-doctoral Research
From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
on behalf of Faulkner,
Matthew
Sent: Friday, September 04, 2015 7:42 AM
To: gromacs.org_gmx-users@maillist.sys.kth.se
Subject: [gmx-users] Force field selection for free Bicarbonate molecules in
solution
I am trying to find
I am trying to find a suitable force field for using Bicarbonate in an aqueous
environment in my MDS. I can't find anything where Bicarbonate has been used
this way in gromacs in the literature, does anybody know of a reference for me
or have advice on which force filed would be best?
I have ru
