Hi
I think I found my problem… I has a 2017 version of Moltemplate that didn’t have compass forcefiled and I tried to update it based on the manual:
git clone https://github.com/jewettaij/moltemplate.git
and then i entered to the Moltemplate and used:
git pull
and i saw this message:
Already up-to-date
But by typing
moltemplate.sh
I found that my Moltemplate hasn’t been updated! Then i couldn’t run by compass.
Would you guide me with updating? Should i have done something else to update?
Regards
Katerina
Hi
I think I found my problem… I has a 2017 version of Moltemplate that didn’t have compass forcefiled and I tried to update it based on the manual:
git clone https://github.com/jewettaij/moltemplate.git
and then i entered to the Moltemplate and used:
git pull
and i saw this message:
Already up-to-date
But by typing
moltemplate.sh
I found that my Moltemplate hasn’t been updated! Then i couldn’t run by compass.
Would you guide me with updating? Should i have done something else to update?
Regards
Katerina
Hi Andrew
Thank you for your reply. Then you didn’t similar problem in running hexadecane with compass. So it is just my problem that I don’t know where it is come from!! Let me say my installation method…
I installed it based on the instruction in the manual. I am using Linux bash shell. After downloading and unzipping the Moltemplate, I added the path in bashrc as following:
……vi .bashrc
My Moltemplate version is 2018.6.27, and I haven’t had such problem with OPLSAA. My constructed system was done well with OPLSAA.
However, do you think there has been sort of issues in my installation?
Best Regards
Katerina
I want to use compass forcefield and I have a problem that have confronted with both to construct my model and testing one of the example of moltemplate for compass ( hexadecane). After typing
- moltemplate.sh -atomstyle “full” system.lt
I faced with the following error:
---- Paranoid checking: —
Possible error near “compass_published.lt”, line 154
The wildcard symbol, “", is not recommended within a “pair_coeff” command.
It is safer to specify the parameters for each bond type explicitly.
You CAN use "” wildcards, but you must disable syntax checking. To get
past this error message, run moltemplate.sh using the “-nocheck” option.
Hi Katerina
I am not able to reproduce this problem.
Are you using the latest version of moltemplate?
Did you follow the installation instructions?
then I added -nocheck, and after a not complete performing I faced with another error:
Loking up partial charge contributions from bonds
python: can’t open file ‘/usr/local/bin/charge_by_bond.py’: [Errno 2] No such file or directory
Weird.
“charge_by_bond.py” should not end up in /usr/local/bin
This sounds like an installation issue.
How did you install moltemplate?
Andrew