Dear Justin,
Thank you very much for your kind response.
Best regards,
Mijiddorj
> --
>
> Message: 6
> Date: Tue, 3 Dec 2019 10:54:48 -0500
> From: Justin Lemkul
> To: gmx-us...@gromacs.org
> Subject: Re: [gmx-users] Charmm27 and Charmm36
0 ;
qtot -0.298
100 HGPAM2 1 PEIH63100 0.298 1.0080 ;
qtot -0.000
Best regards,
Mijiddorj
--
Message: 6
Date: Fri, 29 Nov 2019 08:21:23 -0500
From: Justin Lemkul
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Charmm27 an
PEIH63100 0.298 1.0080 ;
qtot -0.000
Best regards,
Mijiddorj
--
>
> Message: 6
> Date: Fri, 29 Nov 2019 08:21:23 -0500
> From: Justin Lemkul
> To: gmx-us...@gromacs.org
> Subject: Re: [gmx-users] Charmm27 and Charmm36 ato
On 11/29/19 3:27 AM, Mijiddorj B wrote:
Dear Justin,
As you suggested, I generated the charmm36 parameter using cgenff for
single unit with two capping groups. After that, I created 3 residues based
on the parameter of cgenff including N-ter side, Middle, and C-ter side
residues. However,
Dear Justin,
As you suggested, I generated the charmm36 parameter using cgenff for
single unit with two capping groups. After that, I created 3 residues based
on the parameter of cgenff including N-ter side, Middle, and C-ter side
residues. However, the net charges of these residues are not equal
y parametrize your monomer
> units with CGenFF and use its parameters unless there are major penalties.
>
> -Justin
>
> >
> > Best regards,
> >
> > Mijiddorj
> >
> > ------
> >> Message: 5
> >> Date: Wed, 20 Nov 2019
-users] Charmm27 and Charmm36 atomtypes assignments
for polymer
Message-ID: <7db2548d-f487-a34b-f27f-0f876aa20...@vt.edu>
Content-Type: text/plain; charset=utf-8; format=flowed
On 11/19/19 9:54 PM, Mijiddorj B wrote:
Dear Gmx users,
Currently, I am trying to assign the atomtypes in ch
.
Best regards,
Mijiddorj
--
>
> Message: 5
> Date: Wed, 20 Nov 2019 20:19:16 -0500
> From: Justin Lemkul
> To: gmx-us...@gromacs.org
> Subject: Re: [gmx-users] Charmm27 and Charmm36 atomtypes assignments
> for polymer
> Message-ID:
On 11/19/19 9:54 PM, Mijiddorj B wrote:
Dear Gmx users,
Currently, I am trying to assign the atomtypes in charmm27 for the
polyethyleneimine polymer. It includes several different groups of atoms. I
included following illustration and asignment:
##
Dear Gmx users,
Currently, I am trying to assign the atomtypes in charmm27 for the
polyethyleneimine polymer. It includes several different groups of atoms. I
included following illustration and asignment:
##
H
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