-
status mention about the `The dihedral and total boost algorithms are working and have been validated.`
could you provide any test example?
I want to duplicate the simulation in GaMD-Amber tutor…
yhgon updated
2 years ago
-
Consider the following situation:
```
sage: P = RootSystem(['A',2,1]).weight_lattice()
sage: W = RootSystem(['A',2,1]).weight_space()
sage: W.has_coerce_map_from(P)
True
sage: PA = P.algebra(QQ)
sa…
-
Hello,
I am facing program stability issues for torsiondrive in 1D scans utilzing psi4 as qce.
The error output is:
Traceback (most recent call last):
File "/home/dirk/miniconda3/bin/torsiond…
-
Hello everyone,
I would like to use martinize2 to build a structure of protein in MARTINI3, with neutral termini.
I used the following command :
"martinize2 -f box_AA.gro -ff martini3001 -x box…
-
## Description
I am mainly making this issue for purposes of documentation and because the result was unexpected.
I am running rigid body simulations of SPC/E water and I've found that my Coulomb.…
-
The initial placement of Hydrogens must always be the same from run to run and from one residue+hydrogen instance to another.
Consider selecting the lowest-named Hydrogen in the set as the one to b…
-
**Is your feature request related to a problem? Please describe.**
I'm interested in using xtb to run simulated annealing to generate the conformers that will be used for molecule mechanics force fie…
-
I have a test molecule.
start.xyz
![image](https://user-images.githubusercontent.com/6242032/150518377-afb06eef-4d58-4dc3-8143-3ff3fbdcea74.png)
Which will give a fragment to be optimised
start_qf…
-
Hi Cameron. I had a doubt. How do you model flapping in UVLM? Do you just give a roll-rate to the wings or do you also change the geometry of the wing as the dihedral changes? Your help will be greatl…
-
This is currently a tagged union, which requires manual construction and destruction when changing the active type (the union contains non-trivial types). This requires boiler plate code for switching…
fweik updated
2 years ago