[gmx-users] About Grid MAT
jalemkul at vt.edu
Thu Jan 17 17:00:07 CET 2013
On 1/17/13 10:56 AM, vidhya sankar wrote:
> Dear Justin Thank you for your Previous Reply Mail
> I am using GridMAt MD Script When I run the APL Headgroup Calculation It runs well But I Have got Output With the Following Comment in My Command Prompt
> looking for offending protein atoms...
> There are 143 protein atoms within the headgroups of the top leaflet
> There are 65 protein atoms within the headgroups of the bottom leaflet
> To Avoid this Which Parameter Should I adjust Either precision Parameter or P_value Parameter
This is the correct output. If you are doing an APL calculation in the presence
of a protein, that needs to be taken into account.
You can send GridMAT-MD questions directly to me rather than spamming the list
with non-Gromacs questions.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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