NEB QM/MM calculation. Topology error

From NWChem

You are viewing a single post from the thread title above
Jump to: navigation, search

Click here for full thread
Just Got Here
Threads 1
Posts 1
I was attempting to run NEB/QMmm calculations and made an input file just as it is in the example (ClOH), but my system is much more bigger (93 qm atoms and 6561 mm atoms (protein and water molecules)). The calculation stops with such an error^

0: Error opening topology file 2

The file exists and is named after the system's name. The error occures before .cmd and .out file for the xyz_end.rst (end NEB point) are written. I have tried to increase the msa up to 512000. But that didn\t give any positive results.

Could anyone help me, please?

Thanks in advance

Who's here now Members 0 Guests 0 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC