[gmx-users] 1-4 interaction between atoms in PBC mode

Justin A. Lemkul jalemkul at vt.edu
Tue Sep 22 20:03:11 CEST 2009

Justin A. Lemkul wrote:
> darrellk at ece.ubc.ca wrote:
>> Hi Justin,
>> I am using version 3.3.3 and read through the version 3.3 manual but do
>> not see an option to set "pbc = full" in this manual. I only see
>> options to set pbc to "xyz" or "no". Will setting pbc=full be
>> recognized in GROAMCS version 3.3.3 and will this solve my problem?
> Yes, it will.  I don't know why it was never in the documetation.

I should amend that.  Yes, the option will be recognized.  It is probably in 
line with what you need for an infinite molecule.  No guarantees that anything 
will work just because I say it will, although that would be so very 
convenient... :)



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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