Vitaly Chaban wrote:
while using grompp I got a message :
" System has non-zero total charge: -9.999998e-01"
This is non integral charges. What should I add using genion?
+1 charge? Why am I getting such non integral charges?
I also checked for any breakage in the chain and found no such
ends.
Kindly suggest
With Regards
MKS
Dear MKS:
You should check the topology file(s) personally since it(they)
presumably not healthy.
The magnitude of the deviation from -1 (only 0.000002) is almost certainly due
to rounding errors and is nothing serious in this case.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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