molecules or is it the physics
as applicable to a particular molecule? If its the second case then I would
have to change both .tpr and .gro.
On Fri, Mar 16, 2018 at 6:04 PM, Chhavi Yadav <cy1...@nyu.edu> wrote:
> Thanks a lot!
>
> Is there a function similar to
>
> read_tpx
Abraham <mark.j.abra...@gmail.com>
wrote:
> Hi,
>
> Change the contents of the file on disk... Again, whatever you are trying
> to do should be approached in a totally different way.
>
> Mark
>
> On Fri, Mar 16, 2018 at 9:43 PM Chhavi Yadav <cy1...@nyu.edu> wro
I basically want to change the atom coordinates in the variable where the
gro file contents are read and stored. So I want to change the contents of
that variable.
On Fri, Mar 16, 2018 at 4:39 PM, Chhavi Yadav <cy1...@nyu.edu> wrote:
> Hello,
>
> I wanted to know which functio
Hello,
I wanted to know which function calls another function(which one is this
too) that prints the following:
starting md rerun 'LYSOZYME', reading coordinates from input trajectory
'1aki/1AKI.gro'
Reading frames from gro file 'LYSOZYME;', 1960 atoms.
Reading frame 0 time0.000
<mark.j.abra...@gmail.com>
wrote:
> Hi,
>
> That's not a valid way to use these components. Whatever you're trying to
> do shouldn't be attempted by trying to call mdrunner.mainFunction() twice.
>
> Mark
>
> On Mon, Mar 12, 2018 at 9:54 PM Chhavi Yadav <cy1...@nyu.ed
error message and full command from the OP would be helpful here.
>
> -Justin
>
>
> Srinivasa
>> On 12/03/2018 18:01, Chhavi Yadav wrote:
>>
>>> Hi Justin,
>>> Thanks for the reply.
>>>
>>> I meant this : In our application, we need to
is this minimum coordinate and how can I find
its value?
I hope the question is clear now.
Thanks,
Chhavi
On Mon, Mar 12, 2018 at 1:43 PM, Justin Lemkul <jalem...@vt.edu> wrote:
>
>
> On 3/12/18 1:30 PM, Chhavi Yadav wrote:
>
>> Hello,
>>
>> This is regarding the minimu
