Hey Mark,
I tried to set the CMAKE_LIBRARY_PATH to an actual file, because it cannot be
found by cmake if I left it out, but it is there.
Greetings Kim
> > Ursprüngliche Nachricht:
> > Von: Kim Jessica Novacek
> > An: gromacs.org_gmx-users@maillist.sys.kth.se
> > Kopie:
> > Datum: Mon Oct 12 1
Hi,
What some visualization program shows about bonds doesn't mean anything -
it has not parsed your topology. You have no option but to look at the .top
produced and reason about what it shows, but yours is very complex. I
strongly recommend starting with something simpler than a multiply branche
Hi All,
I have some amino-acid residue in which some extra side chain(s) attached
by replacing H from amino-acid. I want to simulate this with CHARMM ff.
Somehow I can choose best bonded params.
But in order to keep integral charge on this modified aminoacid I was
thinking if there is any way to
Dear gromacs users,
As I said before I faced with the minimization error, so I changed
coordinates of atoms in pdb file, but the problem is the same. the only
thing that changes in every run is atom number. I modified pdb for many
times.
Steepest Descents converged to Fmax < 1000 in 530 steps
Pot
Thanks a lot, Justin.
On Sat, Oct 17, 2015 at 8:02 AM, Justin Lemkul wrote:
>
>
> On 10/17/15 5:32 AM, Deva Priya wrote:
>
>> Hello,
>>
>> I am trying to calculate the rdf using the center of mass of a sulfonate
>> group, SO3 with other SO3 groups in the system. The SO3 group is part of a
>> big
On 10/17/15 5:32 AM, Deva Priya wrote:
Hello,
I am trying to calculate the rdf using the center of mass of a sulfonate
group, SO3 with other SO3 groups in the system. The SO3 group is part of a
bigger molecule. Is it appropriate to use
gmx rdf -rdf mol_com to carry out this operation or shou
Hello,
I am simulating reverse micelles and want to calculate radial density
profiles of water trapped inside the RM. I looked up the gmx density, but
it looks like it is geared for bilayers. I am wondering if anyone has used
gmx density or some other tool to calculate radial density of speciified
Hello,
I am trying to calculate the rdf using the center of mass of a sulfonate
group, SO3 with other SO3 groups in the system. The SO3 group is part of a
bigger molecule. Is it appropriate to use
gmx rdf -rdf mol_com to carry out this operation or should I use the
gmx rdf -yescom
In each case