Hi,
Recently, I have been attempting to construct a molecular dynamics model using the 12-6-4 LJ nonbonded cationic dummy model. During minimization, I observed a phenomenon where, apart from Mg2+, other metal ions exhibited closer distances between virtual atoms and coordinating atoms, resulting in unsuccessful heating. I am uncertain about the underlying cause. Could it be that the virtual atoms lie outside the metal's van der Waals radius? Would introducing a negligible Rmin/2 and ¦Å term for the virtual atoms potentially resolve this issue?
Is there anyone who can assist me? I am immensely grateful.
Sincerely,
Jiafan Guo
Graduate Student associate from Clinical Laboratory Center,
The First Affiliated Hospital of Jinan University, Guangzhou, Guangdong, China.
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Received on Mon Apr 01 2024 - 03:00:02 PDT
