thomasunderwood / clayff

A GROMACS implementation of the ClayFF force field

👋 @thomasunderwood.

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clayff's Issues

Inconsistent sigma value with raw literature (ffnonbonded.itp)

Dear Tom,

I am a master student in Chemistry in VUB(a Belgium university in Brussels), and I am also trying to implement ClayFF in GROMACS. Thanks for your excellent work and sharing them with everyone via Github.

But I found the sigma value in "ffnonbonded.itp" doesn't consist of the raw literature. There is always a scale factor of around 1.12. Did you do some special treatment for sigmas for some reasons?

For example,
name sigma(nm,your file) Do(Angstrom, literature)
ao 0.479430 4.7943
st 0.330200 3.7064
mgo 0.526400 5.9090

Looking forward to hearing from you.

Best Regards,
KnightWE, from Brussels.

Add alpha Alumina compatibility

I want to simulate a slab of alpha alumina (Al2O3). How do I develop the parameters to simulate it?