Comments (7)
because you don't have gaussian. Use Psi4
On 25 May 2016 at 12:35, João M. Damas [email protected] wrote:
I am using the unpackaged HTMD version with the _readXYZ hotfix (using
PYTHONPATH).Running: parameterize --resume param_at
gives me:
=== Parameterise 2016 ===
(c) Acellera
2016-05-25 12:28:25,385 - parameterize - INFO - Resuming job [param_at]
2016-05-25 12:28:25,389 - parameterize - INFO - Could not find binary [g09_wrapper] in PATHFailed to run parameterisation : Prerequisite test failed Could not find binary [g09_wrapper] in PATH
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#41
<https://twitter.com/acellera>
https://www.youtube.com/user/acelleracom
https://www.linkedin.com/company/2133167?trk=tyah&trkInfo=clickedVertical%3Acompany%2CclickedEntityId%3A2133167%2Cidx%3A2-1-2%2CtarId%3A1448018583204%2Ctas%3Aacellera
https://www.acellera.com/md-simulation-blog-news/
http://is.gd/1eXkbS
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Matt says the g09_wrapper is for both
On Wed, May 25, 2016 at 12:45 PM, giadefa [email protected] wrote:
because you don't have gaussian. Use Psi4
On 25 May 2016 at 12:35, João M. Damas [email protected] wrote:
I am using the unpackaged HTMD version with the _readXYZ hotfix (using
PYTHONPATH).Running: parameterize --resume param_at
gives me:
=== Parameterise 2016 ===
(c) Acellera
2016-05-25 12:28:25,385 - parameterize - INFO - Resuming job [param_at]
2016-05-25 12:28:25,389 - parameterize - INFO - Could not find binary
[g09_wrapper] in PATHFailed to run parameterisation : Prerequisite test failed Could not find
binary [g09_wrapper] in PATH—
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Reply to this email directly or view it on GitHub
#41https://twitter.com/acellera
https://www.youtube.com/user/acelleracom
<
https://www.linkedin.com/company/2133167?trk=tyah&trkInfo=clickedVertical%3Acompany%2CclickedEntityId%3A2133167%2Cidx%3A2-1-2%2CtarId%3A1448018583204%2Ctas%3Aacellerahttps://www.acellera.com/md-simulation-blog-news/
http://is.gd/1eXkbS—
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#41 (comment)
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this is a bug only when running unpackaged.
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bah. really weird. one point for creating a conda dev package like the
pyemma guys do.
On Wed, May 25, 2016 at 4:14 PM, M J Harvey [email protected]
wrote:
this is a bug only when running unpackaged.
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#41 (comment)
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Do a "make CC=g++" in htmd/C/parameterize . that will build the C code and put the scripts in place.
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I'll close it
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Thanks Matt!
On Wed, May 25, 2016 at 4:26 PM, M J Harvey [email protected]
wrote:
Do a "make CC=g++" in htmd/C/parameterize . that will build the C code and
put the scripts in place.—
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#41 (comment)
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Related Issues (20)
- Tutorial adaptative sampling HOT 4
- acemd is failing with cuda version 12.1 HOT 1
- Error : model.viewStates(nucleic=True), not recognize the 'nucleic' parameter HOT 5
- MOLECULE DESTROYED BY FATAL ERROR! Use resetpsf to start over. HOT 4
- Issue with model._active_set HOT 1
- charmm build in htmd 2.3.8 HOT 3
- Parameters generated with charm.build on HTMD
- IndexError: arrays used as indices must be of integer (or boolean) type HOT 6
- Trouble installing: htmd does not exist HOT 2
- Provide simlist with single .psf file for all trajectories HOT 1
- Reg : Amber / Charmm Force field parameters for ARG (mono-methyl, dimethyl (asym, sym) HOT 4
- Installation Error: acemd >=2019.01.24 , which does not exist HOT 2
- acemd Computation: atomRestraint harmonic caused external energy calculation HOT 2
- Extract Trajectory Without Water and Ions HOT 1
- inconsistent results for ACEMD 2 and ACEMD 3 HOT 21
- unable to execute the tutorial HOT 3
- Request to Fix Error with 5-Methyl Cytosine amber Force Fields and Suggestion for Improvement HOT 15
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