Mercurial > repos > fmercuri > gmx_nvt_daimoners

comparison macros.xml @ 1:6ec13c83bcae draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
Uploaded
author fmercuri
date Mon, 28 Jun 2021 10:09:29 +0000
parents
children
comparison
equal deleted inserted replaced
0:666dc804011d 1:6ec13c83bcae
1 <macros>
2 <token name="@VERSION@">2019.1</token>
3 <xml name="requirements">
4 <requirements>
5 <requirement type="package" version="@VERSION@">gromacs</requirement>
6 </requirements>
7 </xml>
8 <xml name="citations">
9 <citations>
10 <citation type="doi">10.1016/j.softx.2015.06.001</citation>
11 </citations>
12 </xml>
13 <xml name="md_inputs">
14 <conditional name="mdp">
15 <param name="mdpfile" type="select" label="Parameter input">
16 <option value="custom">Upload own MDP file</option>
17 <option value="default">Use default (partially customisable) setting</option>
18 </param>
19 <when value="custom">
20 <param argument="mdp_input" type="data" format='mdp' label="MD parameters (MDP) file (optional; default settings if not set)."/>
21 </when>
22 <when value="default">
23 <param argument="integrator" type="select" label="Choice of integrator.">
24 <option value="md">A leap-frog algorithm for integrating Newton's equations of motion.</option>
25 <option value="sd">Stochastic dynamics integrator</option>
26 <option value="bd">An Euler integrator for Brownian or position Langevin dynamics.</option>
27 </param>
28 <param argument="constraints" type="select" label="Bond constraints (constraints).">
29 <option value="none">No constraints except for those defined explicitly in the topology (none).</option>
30 <option value="h-bonds">Bonds with H-atoms. (h-bonds).</option>
31 <option value="all-bonds">All bonds (all-bonds).</option>
32 <option value="h-angles">Bonds and angles with H-atoms. (h-angles).</option>
33 <option value="all-angles">All bonds and angles (all-angles).</option>
34 </param>
35 <param argument="cutoffscheme" type="select" label="Neighbor searching.">
36 <option value="Verlet">Generate a pair list with buffering.</option>
37 <option value="group">Generate a pair list for groups of atoms.</option>
38 </param>
39 <param argument="coulombtype" type="select" label="Electrostatics.">
40 <option value="PME">Fast smooth Particle-Mesh Ewald (SPME) electrostatics.</option>
41 <option value="P3M-AD">Particle-Particle Particle-Mesh algorithm with analytical derivative.</option>
42 <option value="Reaction-Field-zero">Reaction field electrostatics.</option>
43 </param>
44
45 <param argument="temperature" type="integer" label="Temperature /K" value="0" min="0" max="1000000" help="Temperature" />
46 <param argument="sysname" type="text" label="System name" value="Protein" help="System name" />
47 <param argument="step_length" type="float" label="Step length in ps" value="0" min="0.0001" max="1.0" help="Step length in ps." />
48 <param argument="write_freq" type="integer" label="Number of steps that elapse between saving data points (velocities, forces, energies)" value="0" min="0" max="1000000" help="Step length in ps." />
49 <param argument="rcoulomb" value="1.0" type="float" label="Distance for the Coulomb cut-off."/>
50 <param argument="rlist" value="1.0" type="float" label="Cut-off distance for the short-range neighbor list. Ignored if the Verlet cutoff scheme is set."/>
51 <param argument="rvdw" value="1.0" type="float" label="Short range van der Waals cutoff."/>
52 <param argument="md_steps" type="integer" label="Number of steps for the NPT equilibration" value="0" min="0" max="1000000" help="NPT steps" />
53
54 </when>
55
56 </conditional>
57
58 <param argument="traj" type="select" label="Trajectory output.">
59 <option value='none'>Return no trajectory output</option>
60 <option value='xtc'>Return .xtc file (reduced precision)</option>
61 <option value='trr'>Return .trr file (full precision)</option>
62 <option value='both'>Return both .xtc and .trr files</option>
63 </param>
64
65 <param argument="str" type="select" label="Structure output.">
66 <option value='none'>Return no trajectory output</option>
67 <option value='gro'>Return .gro file</option>
68 <option value='pdb'>Return .pdb file</option>
69 <option value='both'>Return both .gro and .pdb files</option>
70 </param>
71
72 <param name="capture_log" type="boolean" value="false" label="Generate Detailed Log" help="Generate detailed log information that can be summarized with ParseLog."/>
73
74
75 </xml>
76
77
78 <xml name="test_params">
79 <param name="mdpfile" value="default" />
80 <param name="step_length" value="0.002"/>
81 <param name="md_steps" value="500"/>
82 <param name="write_freq" value="50"/>
83 <param name="temperature" value="300"/>
84 <param name="sysname" value="Protein"/>
85 <param name="integrator" value="md" />
86 <param name="constraints" value="all-bonds"/>
87 <param name="cutoffscheme" value="Verlet" />
88 <param name="coulombtype" value="PME" />
89 <param name="rlist" value="1.0" />
90 <param name="rcoulomb" value="1.0" />
91 <param name="rvdw" value="1.0" />
92 </xml>
93 </macros>