Re: CHARMM force field for Hydrogen bond?

From: Ashkan Shekaari (shekaari_at_email.kntu.ac.ir)
Date: Tue Jan 08 2019 - 13:58:19 CST

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You need to write a parameter file for graphene containing bond lengths, angles and the related lennard jones parameter. See bionanotechnology tutorial.

--
Regards,
Ashkan Shekaari,
Ph.D Candidate in Solid State Physics,
K. N. Toosi University of Technology,
Tehran, Iran
----- Original Message -----
From: Nasim Rajabi <nr8869_at_REMOVE_yahoo.com>
To: NAMD List <namd-l_at_ks.uiuc.edu>, namd_at_ks.uiuc.edu
Sent: Tue, 08 Jan 2019 01:45:43 +0330 (IRST)
Subject: namd-l: CHARMM force field for Hydrogen bond?
hi everyone
i have a functionalized graphene nanopore which the unsaturated carbon atoms at the pore edge were bonded with the H atoms,i solvate and ionize the system using vmd but when i want to minimize my system using NAMD with CHARMM27 force field i got this error:
FATAL ERROR: UNABLE TO FIND BOND PARAMETERS FOR C H (ATOMS 518 925)
but i cant find bond parameters for hydrogen with carbon in any CHARMM force fields!!!
Can someone help me to solve this problem???

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