From: Rudra Banerjee (bnrj.rudra_at_yahoo.com)
Date: Thu Oct 02 2008 - 23:03:30 CDT
this might be an idiotic question but i have tried a lot and failed to get a result (so please dnt scold on me). Below is the representation of the molecule i am working on.
HE1 H1 H4
| | |
HA2 HD1 CE1 C1 C4 H5 H83
| | // \ / \\/ \\/ |
HA1-C10 CD1 CZ C2 C5 C8-H82
/ \ | || | | | \
HA3 N2-CG CE2 C3 C6----N1 H81
/ \\ / \ //\ // \
HB1-C11 CD2 N C7 C9-H93
/ \ | | / \
HB2 HB3 HD2 H7 H91 H92
Having very little knowledge on organic chemistry, I am not getting what type of atom is the N2,C10,C11 AND CG (and similarly C6,N1,C8,C9).
actually it is a non std. molecule and i have generated the topology file which is working fine until it needs the data from CFF parameter file to calculate the bond energy. So i need to know the correct type for those group as said .
Is there anyone who could help me?
-- Rudra JRF; SNBNCBS http://www.bose.res.in/~rudra A bus station is where a bus stops. A train station is where a train stops. On my desk I have a work station. Please, if possible, don't send me MS Word or PowerPoint attachments Why?See: http://www.gnu.org/philosophy/no-word-attachments.html Add more friends to your messenger and enjoy! Go to http://messenger.yahoo.com/invite/
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 05:21:21 CST