Mercurial > repos > chemteam > packmol

comparison test-data/packmol_parameteroutfile_2.txt @ 0:0b8a0ce446f5 draft

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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
author chemteam
date Mon, 08 Oct 2018 05:31:29 -0400
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-1:000000000000 0:0b8a0ce446f5
1 # Template for packmol in Galaxy
2 #
3
4 tolerance 2.0
5 nloop 20
6 maxit 20
7 seed -1
8 filetype pdb
9 output /tmp/tmpgg9o1466/files/000/dataset_5.dat
10
11 structure /tmp/tmpgg9o1466/files/000/dataset_1.dat
12 # Galaxy datasetname - water.pdb
13 number 1000
14 radius 1.0
15 resnumbers 0
16 inside box 0.0 0.0 0.0 40.0 40.0 40.0
17 end structure
18
19 structure /tmp/tmpgg9o1466/files/000/dataset_4.dat
20 # Galaxy datasetname - urea.pdb
21 number 400
22 radius 1.0
23 resnumbers 0
24 inside box 0.0 0.0 0.0 40.0 40.0 40.0
25 end structure
26