[gmx-users] isoaspartic acid

andrea spitaleri spitaleri.andrea at hsr.it
Tue Feb 21 09:40:29 CET 2006

Dear all,
I have a small cyclic peptide (5 aa) and one aminoacid is a non-natural 
aa, isoaspartic acid (isoASP). In order to create a topology file,
I was thinking to follow to routes:
1. create two different itp files, one for standar aa and one for the 
isoASP and then include them in the top file. In this case, how can I 
define the bond between isoASP and the rest of aa in the itp files?
2. edit the ffgmx.* files in order to add also this isoASP
I am not aware of other way to carry out.

Any other suggestions are welcome,



Andrea Spitaleri 
Dulbecco Telethon Institute
c/o DIBIT Scientific Institute
Biomolecular NMR, 1B4
Via Olgettina 58
20132 Milano (Italy)

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