[CP2K-user] Something about Biochemical Tutorial
Tianshu Jiang
jts2t... at gmail.com
Mon Nov 25 07:34:36 UTC 2019
Hi everyone,
There is some problem when running this tutorial about biochemic
<https://www.cp2k.org/howto:biochem_qmmm> .
Following instruction in that page , I installed Ambertool and alter LJ
parameter in complex.prmtop file, but after typing
changeLJSingleType :*@HO 0.3019 0.047
Ambertool reported an error: *No atoms selected in : *@HO. Nothing to do.*
I'm not an Amber user, the meaning of that command is not so explicit. I
guess the command wants to change parameter of O-H bond.
I used the unchanged parameter file complex.prmtop in third part of that
tutorial : monitor running. Then cp2k report a problem:
*geometry wrong or emax_spline too small.*
*It *is believed that this problem is caused by improper filed parameter.
So how should I correct the reported problem by ambertool ?
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