Mercurial > repos > chemteam > ambertools_parmchk2
changeset 4:dbfb86927de6 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
| author | chemteam |
|---|---|
| date | Fri, 28 Feb 2020 03:47:10 -0500 |
| parents | 3549852f413f |
| children | 96b872138d3b |
| files | macros.xml template_mmpbsa_mmgbsa.j2 test-data/1err_desolvated_mini.nc test-data/complex.prmtop test-data/ligand.prmtop test-data/receptor.prmtop |
| diffstat | 6 files changed, 39103 insertions(+), 0 deletions(-) [+] |
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--- a/macros.xml Wed Feb 12 06:28:05 2020 -0500 +++ b/macros.xml Fri Feb 28 03:47:10 2020 -0500 @@ -17,4 +17,7 @@ <yield/> </citations> </xml> + <xml name="mmpbsa_citation"> + <citation type="doi">10.1021/ct300418h</citation> + </xml> </macros>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/template_mmpbsa_mmgbsa.j2 Fri Feb 28 03:47:10 2020 -0500 @@ -0,0 +1,22 @@ +# Template for mmpbsa in Galaxy +# +&general +startframe={{ allparams.startframe }}, endframe={{ allparams.endframe }}, interval={{ allparams.interval }}, +verbose={{ allparams.verbose }}, keep_files={{ allparams.keep_files | int }}, strip_mask={{ allparams.strip_mask }}, use_sander={{ allparams.use_sander | int }}, entropy={{ allparams.entropy | int }} +/ +{% if calcdetails.gbcalc.calctype == 'yes' %} +&gb +igb={{ calcdetails.gbcalc.igb }}, saltcon={{ calcdetails.gbcalc.saltcon }} +/ +{% endif %} +{% if calcdetails.pbcalc.calctype == 'yes' %} +&pb +istrng={{ calcdetails.pbcalc.istrng }}, fillratio={{ calcdetails.pbcalc.fillratio }}, inp={{ calcdetails.pbcalc.inp }},radiopt={{ calcdetails.pbcalc.radiopt }} +/ +{% endif %} +{% if calcdetails.decomposition.decomposition == 'yes' %} +&decomp +csv_format={{ calcdetails.decomposition.csv_format | int }}, dec_verbose={{ calcdetails.decomposition.dec_verbose }}, idecomp={{ calcdetails.decomposition.idecomp }}, +/ +{% endif %} +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/complex.prmtop Fri Feb 28 03:47:10 2020 -0500 @@ -0,0 +1,19476 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 10/09/09 16:22:47 +%FLAG TITLE +%FORMAT(20a4) + +%FLAG POINTERS +%FORMAT(10I8) + 3941 15 1991 1991 4536 2694 8432 6711 0 0 + 21774 241 1991 2694 6711 59 119 51 42 0 + 0 0 0 0 0 0 0 0 61 0 + 0 +%FLAG ATOM_NAME +%FORMAT(20a4) +N H1 H2 H3 CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG +HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 OG HG +C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C +O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB +HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA +HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB2 +HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB CG1 HG11HG12 +HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 OG HG C O N H +CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12 +HD13CD2 HD21HD22HD23C O N H CA 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