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Capping group
04-23-2013, 07:07 AM
Post: #1
Capping group
Dear Developers:
When I am searching the parameter file, I do not find the definition of capping group, such as ACE and NH2. How do you deal with the capping group in DMD simulation?
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04-23-2013, 02:48 PM
Post: #2
RE: Capping group
Hello Philip.

Parameter file contains definitions of atomic interactions, and terminal groups will be represented by the corresponding atoms (excluding hydrogens). If you need special treatment of these groups (such as charges, etc) you will need to create an additional force field file (constraints file).

(04-23-2013 07:07 AM)Philip Wrote:  Dear Developers:
When I am searching the parameter file, I do not find the definition of capping group, such as ACE and NH2. How do you deal with the capping group in DMD simulation?
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04-23-2013, 11:32 PM
Post: #3
RE: Capping group
Thank you, Dr. Shirvanyants.
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