From: faride badalkhani (farideh.khamseh_at_gmail.com)
Date: Thu Apr 28 2016 - 17:54:15 CDT
Dear NAMD users,
I need to simulate
RESI PRPY 0.000 ! C3H4 propyne, xxwy, mnoon, rima & kevo
GROUP
ATOM C1 CG331 -0.14
ATOM H11 HGA3 0.09 ! H11
ATOM H12 HGA3 0.09 ! | __
ATOM H13 HGA3 0.09 ! H12--C1--C2==C3--H31
ATOM C2 CG1T1 -0.01 ! |
ATOM C3 CG1T2 -0.41 ! H13
ATOM H31 HGPAM1 0.29
which is available via CHARMM General FF.
when I run the simulation it asks me for
HGPAM1 CG1T2 CG1T1 CG331
but there is no dihedral definition in par_all36_cgenff.prm file. Could you
help me on that?
Excuse me if the question is silly! I am a beginner.
regards,
Farideh
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