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Inability to use initram.sh and backward.py
- jf009
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4 years 7 months ago #8229
by jf009
Inability to use initram.sh and backward.py was created by jf009
Hello
I have tried to run initram.sh in python 2.7.15 and 3.7.1 but both times it doesn't work. what am i doing wrong? i have followed the instructions in the reference source and tutorial.
i have used charmm-gui to build model with martini. now i want it to change to Gromos54a7. it says:
File "/Users/jfp/backmap/backward.py", line 550, in __init__
self.atoms = a,r,i,c,0,0,0,t] for t,c in mr for a,r,i,m in self.moleculetypes[t
KeyError: 'POPC'
thank you in advanced =))
I have tried to run initram.sh in python 2.7.15 and 3.7.1 but both times it doesn't work. what am i doing wrong? i have followed the instructions in the reference source and tutorial.
i have used charmm-gui to build model with martini. now i want it to change to Gromos54a7. it says:
File "/Users/jfp/backmap/backward.py", line 550, in __init__
self.atoms = a,r,i,c,0,0,0,t] for t,c in mr for a,r,i,m in self.moleculetypes[t
KeyError: 'POPC'
thank you in advanced =))
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- riccardo
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4 years 6 months ago #8283
by riccardo
Replied by riccardo on topic Inability to use initram.sh and backward.py
Hi,
This seems a pretty clear error with POPC. Either POPC's Mapping file wasn't found, or you have some mismatch between the number of POPC in the top and gro. Have you successfully completed the backward tutorial at cgmartini.nl/index.php/tutorials-general...others-gmx5#Backward ? Make sure to carefully read and scale up from simpler systems to more complex ones.
This seems a pretty clear error with POPC. Either POPC's Mapping file wasn't found, or you have some mismatch between the number of POPC in the top and gro. Have you successfully completed the backward tutorial at cgmartini.nl/index.php/tutorials-general...others-gmx5#Backward ? Make sure to carefully read and scale up from simpler systems to more complex ones.
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- tsjerk
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4 years 6 months ago #8289
by tsjerk
Replied by tsjerk on topic Inability to use initram.sh and backward.py
The error is a bit cryptic, but says that POPC is not found as a moleculetype. Probably, this tries to tell you that you don't have POPC as moleculetype, either because you don't have the .itp or don't include it in the topology.
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