Task #992
Vsite parameters for DNA (AMBER)
Status:
Closed
Priority:
Normal
Assignee:
Category:
preprocessing (pdb2gmx,grompp)
Target version:
Difficulty:
uncategorized
Description
There are no vsite parameters for the methyl group in thymine DNA. I have parameters for amber99sb-ildn that I could push. I have used them occasionally and successfully. In fact the only thing needed is the following constrainttype :
[ constrainttypes ]
MCH3 CM 2 0.166426
Also note that the DNA parameters are the same for several modern amber flavors.
So should I push them or is further testing required? Should I aim for 4-5-patches instead?
Related issues
History
#1 Updated by Roland Schulz over 8 years ago
See #794 for questions.
#2 Updated by Erik Lindahl about 8 years ago
Closed, according to comments in #794.
#3 Updated by Erik Lindahl about 8 years ago
- Status changed from New to Closed