[ADF列表] CD38突变体MD模拟中的问题

đặngứngvận. Duvan在Daihochoabinh.edu.vn.
Mon 10月29日09:33:45 CET 2018

Many thanks for your help.
Dang Ung Van

Vào Th 2, 29 thg 10, 2018 lúc 14:32 Alexei Yakovlev <yakovlev at scm.com> đã

> Dear Dang Ung Van,
> Unlike some other force-fields, ReaxFF requires all atoms to be defined
> explicitly. For this reason PDB files as imported from a PDB database
> cannot normally be used by ReaxFF "as is" because they are missing hydrogen
> atoms. I would recommend to convert the structure to the xyz format with
> explicit hydrogen first and then import it into ADFinput.
> I hope this helps.
> Kind regards,
> Alexei
> On 29/10/2018 04:04, Đặng Ứng Vận wrote:
> Dear all,
> I try to make a ReaxFF MD simulation of CD38's mutant. ForceField      *CHONSMgPNaCuCl_v2.ff:
> (C/H/O/N/S/Mg/P/Na/Cu/Cl)*  and *CHONSMgPNaCuCl.ff  as well.*
> After seting up the input ADF file and run I received an information that
> " non-physically large charges produced by EEM"
> How I shoud do to solve problem?
> Many thanks
> Dang Ung Van
> Hoa Binh University
> Hanoi Vietnam
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