Hi,
Did you call your genrestr output in your mdp file using define = * ? (for
example define = -DPOSRES ; where posres was your file name.)
Thanks
Peterson J
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Ho,
first I minimize my structure. This is the corresponding mdp file:
define = -DPOSRES
integrator = steep
emtol = 10
nsteps = 1500
nstenergy = 1
energygrps = System
coulombtype = PME
rcoulomb
On 26/07/2012 6:47 PM, reising...@rostlab.informatik.tu-muenchen.de wrote:
Ho,
first I minimize my structure. This is the corresponding mdp file:
define = -DPOSRES
integrator = steep
emtol = 10
nsteps = 1500
nstenergy = 1
energygrps
On 26/07/2012 6:47 PM, reising...@rostlab.informatik.tu-muenchen.de wrote:
Ho,
first I minimize my structure. This is the corresponding mdp file:
define = -DPOSRES
integrator = steep
emtol = 10
nsteps = 1500
nstenergy = 1
On 7/26/12 6:07 AM, reising...@rostlab.informatik.tu-muenchen.de wrote:
On 26/07/2012 6:47 PM, reising...@rostlab.informatik.tu-muenchen.de wrote:
Ho,
first I minimize my structure. This is the corresponding mdp file:
define = -DPOSRES
integrator = steep
emtol
On 7/26/12 6:07 AM, reising...@rostlab.informatik.tu-muenchen.de wrote:
On 26/07/2012 6:47 PM, reising...@rostlab.informatik.tu-muenchen.de
wrote:
Ho,
first I minimize my structure. This is the corresponding mdp file:
define = -DPOSRES
integrator = steep
On 7/26/12 7:06 AM, reising...@rostlab.informatik.tu-muenchen.de wrote:
On 7/26/12 6:07 AM, reising...@rostlab.informatik.tu-muenchen.de wrote:
On 26/07/2012 6:47 PM, reising...@rostlab.informatik.tu-muenchen.de
wrote:
Ho,
first I minimize my structure. This is the corresponding mdp file:
On 26/07/2012 9:06 PM, reising...@rostlab.informatik.tu-muenchen.de wrote:
On 7/26/12 6:07 AM, reising...@rostlab.informatik.tu-muenchen.de wrote:
On 26/07/2012 6:47 PM, reising...@rostlab.informatik.tu-muenchen.de
wrote:
Ho,
first I minimize my structure. This is the corresponding mdp file:
On 7/26/12 7:06 AM, reising...@rostlab.informatik.tu-muenchen.de wrote:
On 7/26/12 6:07 AM, reising...@rostlab.informatik.tu-muenchen.de wrote:
On 26/07/2012 6:47 PM, reising...@rostlab.informatik.tu-muenchen.de
wrote:
Ho,
first I minimize my structure. This is the corresponding mdp
Quite sure it's just different syntax in topology and mdp file. Compare to C;
#define POSRES // expressed as -DPOSRES in the mdp file
#ifdef POSRES // when working in the topology file
// Linus
On Thu, Jul 26, 2012 at 1:52 PM,
reising...@rostlab.informatik.tu-muenchen.de wrote:
On 7/26/12
Hmm, okey. Thank you.
So all in all what I did was correct and it should only minimize the
hydrogen atoms and not the rest of the protein nor the membrane. Right?
Quite sure it's just different syntax in topology and mdp file. Compare to
C;
#define POSRES // expressed as -DPOSRES in the mdp
On 7/26/12 7:52 AM, reising...@rostlab.informatik.tu-muenchen.de wrote:
On 7/26/12 7:06 AM, reising...@rostlab.informatik.tu-muenchen.de wrote:
On 7/26/12 6:07 AM, reising...@rostlab.informatik.tu-muenchen.de wrote:
On 26/07/2012 6:47 PM, reising...@rostlab.informatik.tu-muenchen.de
On 7/26/12 8:05 AM, reising...@rostlab.informatik.tu-muenchen.de wrote:
Hmm, okey. Thank you.
So all in all what I did was correct and it should only minimize the
hydrogen atoms and not the rest of the protein nor the membrane. Right?
To sum up:
1. The Protein-H group does indeed contain
Hi okey,
thank you!!
On 7/26/12 8:05 AM, reising...@rostlab.informatik.tu-muenchen.de wrote:
Hmm, okey. Thank you.
So all in all what I did was correct and it should only minimize the
hydrogen atoms and not the rest of the protein nor the membrane. Right?
To sum up:
1. The Protein-H
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