g_hbond does.
19 sep 2012 kl. 05.49 skrev Mark Abraham:
> On 19/09/2012 12:49 PM, Amit Shavit wrote:
>> Hello,
>>
>> I'm relatively new to GROMACS, and I need to write some of my own analysis
>> tools using the template.c file.
>> I have been able to figure out most of the structure of it, and h
On 19/09/2012 4:37 PM, Tsjerk Wassenaar wrote:
g_bond.c / gmx_bond.c ?
No, I checked earlier and it uses index groups. trjconv -pbc whole is no
good either.
Mark
Cheers,
Tsjerk
On Sep 18, 2012 9:50 PM, "Mark Abraham" wrote:
On 19/09/2012 12:49 PM, Amit Shavit wrote: > > Hello, > > I'm
g_bond.c / gmx_bond.c ?
Cheers,
Tsjerk
On Sep 18, 2012 9:50 PM, "Mark Abraham" wrote:
On 19/09/2012 12:49 PM, Amit Shavit wrote: > > Hello, > > I'm relatively
new to GROMACS, and I need ...
The easiest way to learn how to use the information in the .tpr is to work
by analogy from an existing t
On 19/09/2012 12:49 PM, Amit Shavit wrote:
Hello,
I'm relatively new to GROMACS, and I need to write some of my own analysis
tools using the template.c file.
I have been able to figure out most of the structure of it, and how the C
Structs are used. That is to say, I can successfully retrieve pa
I forgot to mention that the bond info should be in the .tpr file somewhere
as it was processed from the topology and I think gmxdump will also show
the connectivities.
On 2012-09-18 10:49:25PM -0400, Amit Shavit wrote:
> Hello,
>
> I'm relatively new to GROMACS, and I need to write some of my ow
The topol.top/.itp files have the pairwise bond information.
On 2012-09-18 10:49:25PM -0400, Amit Shavit wrote:
> Hello,
>
> I'm relatively new to GROMACS, and I need to write some of my own analysis
> tools using the template.c file.
> I have been able to figure out most of the structure of it,
Hello,
I'm relatively new to GROMACS, and I need to write some of my own analysis
tools using the template.c file.
I have been able to figure out most of the structure of it, and how the C
Structs are used. That is to say, I can successfully retrieve particle
positions, residue IDs, residue names,
7 matches
Mail list logo