Hi Eleanor
According to the peak search the 3 highest peaks on the chi=180 section are
at:
| 390.00 -52.26 180.000.49 |
| 490.00 -73.73 180.000.47 |
| 590.00 -66.55 180.000.44 |
plus a lot of lower peaks on that section which are clearly in the
Ian - I read the log file - agree, you cant get much from the pictures..
But the peak heat of the translation vector is 50% od the origin - ie
pretty strong..
And ditto for the rotation angles - all 50% of origin too
But of course any set of rotation angles does not have to generate a closed
rotati
Hi Eleanor
On Sat, 22 May 2021 at 14:55, Eleanor Dodson <
176a9d5ebad7-dmarc-requ...@jiscmail.ac.uk> wrote:
> And several strong rotations
> 180 0 90. - ie a 4 fold round the c axis?
> 0 0 60 - ie a 6 fold round the c axis?
>
How can you tell that from the meagre information provided b
Hi Fred,
Since you're using CHARMM forcefield, another option is to use swissparam.ch
.
I don't know which system you're working on but I've recently used
swissparam for multiple protein-ligand simulations.
Best,
Tushar.
On Sat, 22 May 2021, 21:13 Murpholino Peligro,
wrote:
> Hi Fred..
> As a
Hi Fred..
As an alternative, not mentioned yet, you can use NAMD (
https://www.ks.uiuc.edu/Research/namd/). If I remember correctly it accepts
the charmm force fields.
I think the documentation is way better...
they also have a mailing list ...
As a plus... you can download a 'full' version without
