[gmx-developers] innerloop code
cxing at ucdavis.edu
Sat Sep 2 00:34:09 CEST 2006
I'm trying to make the nonbonded interaction between 2 particles (let's say
2 water particles for now) z-dependent only. So I went into the innerloop
code (v3.3.1) to change rsq to "rsq = dz*dz". I changed this in
mknb_innerloop.c so that it automatically updates all the nb_kernel files
when being compiled. However, this doesn't seem to have different results
from the original r-dependent interation. (meaning, with the same initial
conditions, the systems ended up in the same final conditions)
That sounds like not nb_kernelxxx_c.c codes are being used when doing
Can any expert help me with this issue?
If it's sth related Gromacs compiled w/ assembly compiler, how can disable
asm for now? (guess I won't anyway be able to change any ASM related stuff)
Thanks a lot!!
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