Dear all,
I am calculating FE using TI. I have a question about mutating existing
atoms with different mass.
for example, using ffG53a6 force field, in one case i need to mutate CH2
to CH3,
should I use
[ atoms ]
17 CH3 2 ALA CB 6 0 15.035
CH2 0 14.027; qtot 1
OR
17 CH3 2 ALA CB 6 0 15.035
CH2 0 15.035; qtot 1
I notice from Prof. Alan Mark's online FE course, he mutates a H atom to
a O atom, but does not change its mass.
The line is :
12 HC 1 PHE HZ 6 0.1
1.008 OA -0.548 1 1.008
Can somebody explain a bit why we should not change the mass accordingly?
thank you
LQ
I though I sent this email but why I can not see it. There may be
something wrong with my email software. so I send here again. sorry
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