gt;
Sent: 14 February 2018 22:31:07
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Potential issue using acpype to convert amber topology
to gromacs
On 2/14/18 5:28 PM, Easton J.W. wrote:
> Hi Justin,
>
> Many thanks for the detailed reply.
>
> I just wanted to check that it
..@vt.edu>
Sent: 14 February 2018 14:43:35
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Potential issue using acpype to convert amber topology
to gromacs
On 2/14/18 9:42 AM, Justin Lemkul wrote:
On 2/14/18 9:33 AM, Easton J.W. wrote:
Thanks Justin,
Will this effect the interactions
: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
<gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of Justin Lemkul
<jalem...@vt.edu>
Sent: 14 February 2018 14:43:35
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Potential issue using acpype to convert amber topology
to gro
On 2/14/18 9:42 AM, Justin Lemkul wrote:
On 2/14/18 9:33 AM, Easton J.W. wrote:
Thanks Justin,
Will this effect the interactions (both bonded and non-bonded) that
these atoms have, as their atom types are not in the forcefield itp
files?
Missing atom types would cause grompp to fail;
From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
<gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of Justin Lemkul
<jalem...@vt.edu>
Sent: 14 February 2018 14:22:11
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Potential issue
ers-boun...@maillist.sys.kth.se> on behalf of Justin Lemkul
<jalem...@vt.edu>
Sent: 14 February 2018 14:22:11
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Potential issue using acpype to convert amber topology
to gromacs
On 2/14/18 7:14 AM, Easton J.W. wrote:
> Hi,
>
&g
On 2/14/18 7:14 AM, Easton J.W. wrote:
Hi,
I've used acpype to convert my prmtop and inpcrd files into gromacs format. I'm
using the amber14sb forcefield.
At the top of the top file generated, is an [atomtypes] section. Most of the
atoms in this section were present in the atomtypes.atp
Hi,
I've used acpype to convert my prmtop and inpcrd files into gromacs format. I'm
using the amber14sb forcefield.
At the top of the top file generated, is an [atomtypes] section. Most of the
atoms in this section were present in the atomtypes.atp and ffnonbonded.itp so
I deleted them
