Naming convention limited to 6 characters?
- jdmoore
- Topic Author
- Offline
- Junior Member
Less
More
- Posts: 32
- Thank you received: 3
7 years 9 months ago #183
by jdmoore
It seems the naming convention is limited to 6 characters?
I have OPLS naming conventions, like C136, H140A, H140B. The library_setup.py script, modifies the *mcf file to include _s1, etc. to the end of each species, but this addition is then not recognized by Cassandra, because it appears to only read the first 6 characters. So library_setup.py makes C136 C136_s1, but then Cassandra reads only C136_s and then gives me an error.
Is there an easy way to fix this in the script or otherwise? Really with some additions due to LOPLS recently, OPLS needs to allow for 5 characters in the name plus the 3 characters for "_s1", etc, so 8 total characters are potentially needed.
Thanks.
Josh
I have OPLS naming conventions, like C136, H140A, H140B. The library_setup.py script, modifies the *mcf file to include _s1, etc. to the end of each species, but this addition is then not recognized by Cassandra, because it appears to only read the first 6 characters. So library_setup.py makes C136 C136_s1, but then Cassandra reads only C136_s and then gives me an error.
Is there an easy way to fix this in the script or otherwise? Really with some additions due to LOPLS recently, OPLS needs to allow for 5 characters in the name plus the 3 characters for "_s1", etc, so 8 total characters are potentially needed.
Thanks.
Josh
Please Log in to join the conversation.
- ryangmullen
- Offline
- Administrator
Less
More
- Posts: 124
- Karma: 4
- Thank you received: 24
7 years 9 months ago #191
by ryangmullen
Hi Josh,
You can suppress the "_s1" from being added to the atomtypes by calling library_setup.py with the "--noFlags" option. Just make sure you don't use the same atomtype in different MCFs unless all the parameters are the same.
Ryan
You can suppress the "_s1" from being added to the atomtypes by calling library_setup.py with the "--noFlags" option. Just make sure you don't use the same atomtype in different MCFs unless all the parameters are the same.
Ryan
The following user(s) said Thank You: jdmoore
Please Log in to join the conversation.
- jdmoore
- Topic Author
- Offline
- Junior Member
Less
More
- Posts: 32
- Thank you received: 3
Time to create page: 0.106 seconds