Greetings
Lara
- Ursprüngliche Message -
Von: Justin A. Lemkul jalem...@vt.edu
An: Discussion list for GROMACS users gmx-users@gromacs.org
CC:
Gesendet: 20:59 Montag, 7.Mai 2012
Betreff: Re: [gmx-users] Missing Interactions in [ angles ] Section in Topology
On 5/7/12 2:54 PM, Lara
On 5/14/12 5:15 PM, Lara Bunte wrote:
Hi
All needed parameters for [ angles ] in the topology are defined in my .rtp
file parametrization and also in the ffbonded.itp in the CHARMM27 folder. This
still don't work. In the topology my [ angles ] block looks like
[ angles ]
; aiajak
-
Von: Justin A. Lemkul jalem...@vt.edu
An: Discussion list for GROMACS users gmx-users@gromacs.org
CC:
Gesendet: 21:59 Sonntag, 6.Mai 2012
Betreff: Re: [gmx-users] Missing Interactions in [ angles ] Section in Topology
On 5/6/12 3:45 PM, Lara Bunte wrote:
Hi
You said:
The blank lines
Betreff: Re: [gmx-users] Missing Interactions in [ angles ] Section in Topology
On 5/6/12 3:45 PM, Lara Bunte wrote:
Hi
You said:
The blank lines will be filled in with existing parameters from [angletypes] in
ffbonded.itp.
I let the lines empty and I got an error at the first grompp, before
- Ursprüngliche Message -
Von: Justin A. Lemkul jalem...@vt.edu
An: Discussion list for GROMACS users gmx-users@gromacs.org
CC:
Gesendet: 20:34 Dienstag, 6.März 2012
Betreff: Re: [gmx-users] Missing Interactions in [ angles ] Section in Topology
Lara Bunte wrote:
Hi
In some
- Ursprüngliche Message -
Von: Justin A. Lemkuljalem...@vt.edu
An: Discussion list for GROMACS usersgmx-users@gromacs.org
CC:
Gesendet: 20:34 Dienstag, 6.März 2012
Betreff: Re: [gmx-users] Missing Interactions in [ angles ] Section in Topology
Lara Bunte wrote:
Hi
In some lines
take a look on it?
Greetings
Lara
- Ursprüngliche Message -
Von: Justin A. Lemkul jalem...@vt.edu
An: Discussion list for GROMACS users gmx-users@gromacs.org
CC:
Gesendet: 21:04 Mittwoch, 7.März 2012
Betreff: Re: [gmx-users] Missing Interactions in [ angles ] Section in Topology
-
Von: Justin A. Lemkul jalem...@vt.edu
An: Discussion list for GROMACS users gmx-users@gromacs.org
CC: Gesendet: 20:34 Dienstag, 6.März 2012
Betreff: Re: [gmx-users] Missing Interactions in [ angles ] Section in Topology
Lara Bunte wrote:
Hi
In some lines the equilibrium angle and the force
@gromacs.org
CC:
Gesendet: 20:34 Dienstag, 6.März 2012
Betreff: Re: [gmx-users] Missing Interactions in [ angles ] Section in Topology
Lara Bunte wrote:
Hi
In some lines the equilibrium angle and the force constant is missing.I give
you an example:
The [ angles ] section is build like
for helping me.
Greetings
Lara
- Ursprüngliche Message -
Von: Justin A. Lemkul jalem...@vt.edu
An: Discussion list for GROMACS users gmx-users@gromacs.org
CC:
Gesendet: 20:34 Dienstag, 6.März 2012
Betreff: Re: [gmx-users] Missing Interactions in [ angles ] Section
...@vt.edu
An: Discussion list for GROMACS users gmx-users@gromacs.org
CC:
Gesendet: 20:34 Dienstag, 6.März 2012
Betreff: Re: [gmx-users] Missing Interactions in [ angles ] Section in Topology
Lara Bunte wrote:
Hi
In some lines the equilibrium angle and the force constant is missing.I give
you
Interactions in [ angles ] Section in
Topology
Lara Bunte wrote:
Hi
In some lines the equilibrium angle and the force constant is missing.I
give you an example:
The [ angles ] section is build like
[ angles ]
; aiajak functc0c1
Hi
After pdb2gmx are in the [ angles ] section some lines missing and I am pretty
sure that they are defined in my .rtp file in my force field folder. There are
also just a few lines mission, most of the angles are in topology. I know the
parameters so I can add it by hand to topology but what
Lara Bunte wrote:
Hi
After pdb2gmx are in the [ angles ] section some lines missing and I am
pretty sure that they are defined in my .rtp file in my force field folder.
There are also just a few lines mission, most of the angles are in topology.
I know the parameters so I can add it by hand
Lara Bunte wrote:
Hi
In some lines the equilibrium angle and the force constant is missing.I give
you an example:
The [ angles ] section is build like
[ angles ]
; aiajak functc0c1c2c3
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