[gmx-users] KALP15 In DPPC

Justin Lemkul jalemkul at vt.edu
Sun Aug 19 02:17:57 CEST 2012

On 8/18/12 6:20 PM, Shima Arasteh wrote:
> Dear all,
> I'm doing the protein-lipid membrane simulation by Justin's tutorial of KALP15 in DPPC.
> I modified the force field as said in tutorial. Next in grompp step I get a warning as below:
> WARNING 1 [file ffnonbonded.itp, line 3097]:
>    Overriding LJ-14 parameters.
>    old: 0.00261735 2.63413e-06 0.00261735 2.63413e-06
>    new: OW    OW     1 3.31400e-04  3.36000e-07
> Such a warning is not mentioned in tutorial, so I have missed a point! Any of the old or new line of OW OW should be erased?

The second.  You shouldn't have any OW-OW terms coming from lipid.itp so you 
have not correctly removed the lines mentioned in the tutorial.



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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