We have trouble adding C-terminal CH2OH group on the last residue Thr. We made a presidue CTOH as following. However it didn't work, we had error msgs such as missing improper parameters, improper energy constant missing, target improper value missing. What did we miss in this topology file? or do we have another way to get the c terminal capped on? We would appreciate very much if you can help us on this.
presidue CTOH ! C-terminal for all, CH2OH at end "* - CTOH" delete atom -O type=O charge=-0.48 end group modify atom -C type=CT charge= 0.08 end add atom -H1 type=HA charge= 0.10 end add atom -H2 type=HA charge= 0.10 end group add atom -OH type=OH charge=-0.68 end add atom -H3 type=H charge= 0.40 end add bond -C -H1 add bond -C -H2 add bond -C -OH add bond -OH -H3 add angle -CA -C -OH add angle -H1 -C -H2 add angle -H3 -OH -C add angle -H1 -C -OH add angle -H2 -C -OH add improper H1 H2 CA OH !stereo CH2 add dihedral OH C CA CB end Lixin Ma [EMAIL PROTECTED]
_______________________________________________ Xplor-nih mailing list [email protected] http://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
