[gmx-users] Re: g_saltbr not include side chains of GLU and ASP??
hmkvsri at gmail.com
Thu Jan 3 12:57:23 CET 2013
I used OPLS-AA ff. Thank you very mush for your effort.
Its clear now. AS you said It assigns the number of the 1st
atom of the charge group in the output file.
On Thu, Jan 3, 2013 at 5:01 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 1/3/13 5:15 AM, Kavyashree M wrote:
>> Dear users,
>> I would like to add that in case of ARG or LYS, the sidechain
>> nitrogen atoms (NE,NZ,NH1,NH2) are present in the output.
>> The problem s only with GLU and ASP residues.
>> I use 4.5.3 version
> I only took a quick look through the code, but it seems that what g_saltbr
> is doing is labeling its output files based on the first atom in a given
> charge group. The charge group, not the individual atoms per se, are what
> dictate the search criteria. You haven't said which force field you're
> using, but I will assume it's one of the Gromos ones, wherein the C[GD]
> atom is the first atom in the COO- charge group.
> Thank you
>> On Thu, Jan 3, 2013 at 3:28 PM, Kavyashree M <hmkvsri at gmail.com> wrote:
>> Dear users,
>>> I used g_saltbr to calculate the salt-bridge interactions using:
>>> g_saltbr -f ../traj.xtc -s ../topol.tpr -t 0.4 -sep
>>> It gave the output for each atom-atom interaction within
>>> the given cut-off.
>>> When I checked the atom type that corresponds to the atom
>>> number output in each file, side chain oxygen atoms of ASP
>>> and GLU was not present in any of the file. And most of the
>>> atoms that corresponds to the ASP and GLU were CB, CG or
>>> Kindly someone clarify why is this so.
>>> Thank you
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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