[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 viết: > 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 > > -------------- next part -------------- An HTML attachment was scrubbed... URL: <//lists.tofoba.com/pipermail/adflist/attachments/20181029/a98e39ea/attachment-0001.html>