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. Th
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 on
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
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?
> Quite sure it's just different syntax in topology and mdp file. Compare to
> C;
> #define POSRES // expressed as -DPOSRES in the 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,
wrote:
>>
>>
>> On 7/26/12 7:06 AM, reising...@rostlab.informatik.tu-
>
>
> 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. T
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 file:
>
>
> 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
integra
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 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
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
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=
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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