Hello everyone,
I am looking to convert a Gromacs .itp file to an Amber frcmod file
manually. I have converted the bonded parameters already and I believe that
I have converted the nonbonded parameters as well following this post
http://archive.ambermd.org/201807/0252.html as well as a tutorial I found
about modifying amber14ff. I just wanted to check and make sure I followed
the correct procedure to convert these parameters.
The [atomtypes] parameter I am trying to convert is as follows:
[atomtypes]
F 9 19.00 -0.19 A 3.151e-01 4.170e-01
And my corresponding entry in NONBON is:
f 1.76844 0.099665
And an example of [nonbond_params] is:
F H 1 0.232144 0.165505
F H1 1 0.309293 0.165505
with my corresponding entry in LJEDIT:
f H 1.30287 0.039557 0.00 1.00
f H1 1.73585 0.039557 0.00 1.00
Did I convert these parameters correctly? Thank you in advance.
--
Nicholas J. Palmer
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Received on Wed Sep 30 2020 - 12:00:02 PDT
