Hello gromacs users,
I am trying to simulate a peptide amphiphile with the CHARMM27 force field. To
do this I have had to specify an additional bond type and bond, angle,
dihedral, etc. parameters in the .itp files of the force field. Then, to check
if I had done this correctly, I minimized th
Den 2019-03-28 kl. 20:53, skrev Kruse, Luke E.(MU-Student):
Hello gromacs users,
I am trying to simulate a peptide amphiphile with the CHARMM27 force field. To
do this I have had to specify an additional bond type and bond, angle,
dihedral, etc. parameters in the .itp files of the force field
Spoel
Sent: Thursday, March 28, 2019 3:10:05 PM
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Energy Conservation at the Beginning of a Production
Run
Den 2019-03-28 kl. 20:53, skrev Kruse, Luke E.(MU-Student):
> Hello gromacs users,
>
>
> I am trying to simulate a peptide amphiph
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Energy Conservation at the Beginning of a Production
Run
Den 2019-03-28 kl. 20:53, skrev Kruse, Luke E.(MU-Student):
Hello gromacs users,
I am trying to simulate a peptide amphiphile with the CHARMM27 force field. To
do this I have had to
...@gromacs.org
Subject: Re: [gmx-users] Energy Conservation at the Beginning of a Production
Run
Den 2019-03-28 kl. 21:19, skrev Kruse, Luke E.(MU-Student):
> In the mdout.mdp file corresponding to this run I have the line
>
> ; Do not constrain the start configuration
> continuation
From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
on behalf of David van der Spoel
Sent: Thursday, March 28, 2019 4:50:38 PM
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Energy Conservation at the Beginning of a Production
Run
Den 2019-03-28 kl. 21:19, skrev
2.20 -1851390.255565
> >> 2.30 -1851390.153947
> >> 2.40 -1851390.238681
> >> 2.50 -1851390.144512
> >> 2.60 -1851390.255200
> >> 2.633000 -1851390.178012
> >>
> >>
> >> _
gmx-users-boun...@maillist.sys.kth.se> on behalf of David van
der Spoel
Sent: Thursday, March 28, 2019 4:50:38 PM
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Energy Conservation at the Beginning of a
Production Run
Den 2019-03-28 kl. 21:19, skrev Kruse, Luke E.(MU-Student):
In the mdo
March 28, 2019 8:16:34 PM
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Energy Conservation at the Beginning of a Production
Run
On 3/28/19 6:02 PM, Kruse, Luke E.(MU-Student) wrote:
> In the production run I have constraints on h-bonds and I do not have any
> constraints in the m
-boun...@maillist.sys.kth.se
on behalf of Justin Lemkul
Sent: Thursday, March 28, 2019 8:16:34 PM
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Energy Conservation at the Beginning of a Production
Run
On 3/28/19 6:02 PM, Kruse, Luke E.(MU-Student) wrote:
In the production run I
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