AMBER Archive (2006)

Subject: AMBER: amidine group/ gaff parameters

From: Prashanth Athri (athriprashanth_at_yahoo.com)
Date: Fri Aug 18 2006 - 14:00:17 CDT

Dear all,
 Have any of you calculated the parameters for benzamidine cation (protonated)?
 
                   NH2
                /
 (Ph)---C +
                \
                  NH2
 
 
 The atom types in 'gaff' do not exactly define the nitrogens.
 
 If so could you please point me to the appropriate publiation?
 If not do you have any suggestions as to the best way to proceed, apart form performing the caculations and adding it to gaff?
 
 Thanks in advance for your advice.
 
 -Prashanth Athri

                 
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