Hi
I have a test system which runs successfully in gas phase (igb=0) with
sander. The input is as follows:
-----------
&cntrl
imin = 1,
maxcyc = 0,
ntb=0,
cut = 999.0,
ibelly=1
bellymask=":CU<:15&!:CU"
/
-----------
I am trying to run the same task by using pysander with the following code:
---------
import sander
from parmed.amber.readparm import Rst7
options = sander.gas_input(0)
options.ibelly = 1
options.bellymask = ":CU<:15&!:CU"
options.igb=0
rst = Rst7.open("pro.crd")
sander.setup("pro.top",rst.coordinates, rst.box, options)
e, f = sander.energy_forces()
-----------
Then I got the following error:
-----------
ASSERTion ' n > 0 ' failed in
.../amber22_src/AmberTools/src/sander/ew_setup.F90 at line 315.
-----------
I also tried to run with igb=6, but it requires all the moving atoms to be
before the fixed atoms.
Any advice? Thanks a lot!
Junjun
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Received on Thu Feb 23 2023 - 08:30:02 PST
