Show Posts

This section allows you to view all posts made by this member. Note that you can only see posts made in areas you currently have access to.


Topics - manuelbenavent

Pages: [1]
1
General / Run RASPA using MPI
« on: July 17, 2020, 09:07:46 AM »
Dear developers,

I was wondering if I could run RASPA using MPI. Or is there any other way to make parallelization?

Thanks
Manuel

2
Dear user

I´ve been using RASPA over the course of a week now and I went through the most relevant examples. Right now I want to test RASPA in my research problem, studying the adsorption of simple amine molecule with ZSM-5 Al-containing zeolites. I´ve tried to prepare a pyridine.def input file (below) prepared from the benzene.def file (as an example) and using the cartesian position obtained from Avogadro. However, I´m not sure if this position are the relative position mentioned in the documentation of RASPA. Also I´ve inserted all the bonds by hand.

Please give me some feedback about this input file and also advice on tools that can make the preparation of such input easier.

Thanks
Manuel

INPUT
# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-]
620.0
5630000.0
0.243
# Number Of Atoms
11
# Number of groups
1
# pyridine-group
rigid
# number of atoms
11
# atomic positions
0   H         -0.85810        2.22423        0.90914
1   C         -1.81118        2.67173        1.20875
2   N         -2.95932        1.88839        1.26755
3   C         -4.17052        2.45702        1.64822
4   H         -5.07401        1.84063        1.69441
5   C         -4.23369        3.80891        1.97015
6   H         -5.18679        4.25635        2.26970
7   C         -3.08557        4.59223        1.91130
8   H         -3.13530        5.65605        2.16450
9   C         -1.87436        4.02364        1.53064
10   H         -0.97089        4.63998        1.48433
# Chiral centers Bond  Bend  UrayBradley InvBend  Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Bend/Torsion IntraVDW IntraCoulomb
               0   11     0            0       0        0            0         0            0         0            0        0            0
 Bond stretch: atom n1-n2, type, parameters
0 1 RIGID_BOND
1 2 RIGID_BOND
1 9 RIGID_BOND
2 3 RIGID_BOND
3 4 RIGID_BOND
3 5 RIGID_BOND
5 6 RIGID_BOND
5 7 RIGID_BOND
7 8 RIGID_BOND
7 9 RIGID_BOND
9 10 RIGID_BOND
# Number of config moves
0

Pages: [1]