From: 辛志宏 (xzhfood_at_njau.edu.cn)
Date: Sat Aug 29 2020 - 07:51:21 CDT
An ERROR occured when I run QM/MM by NAMD, the error information and the QM region setup as follows:
ERROR: QM atom cannot be fixed in space!
FATAL ERROR: Error processing QM information.
QM region setup:
set allatoms [atomselect top all]
$allatoms set beta 0
$allatoms set occupancy 0
set QM [atomselect top "resid 75 76 77 144 193 238 268 299 4231"]
$QM set beta 1
$QM set occupancy 1
$allatoms writepdb YZZ-namd-QM.pdb
Any suggestion will be much appreciate for fixing the issue, thank you in advance.
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