Hello Amber,
I practice amber according to the tutorial at the website:
http://ambermd.org/tutorials/basic/tutorial4b/index.htm;
when I run the command as follows with the sustiva.mol2 file download from the this tutorial
parmchk2-i sustiva.mol2 -f mol2 -o sustiva.frcmod
but the result different from the tutorial, I don not know what is wrong for the result, can anyone know the reason, thanks!
remark goes here
MASS
BOND
ANGLE
ca-c3-c1 64.784 110.735 Calculated with empirical approach
c1-c1-cx 56.400 177.990 same as c1-c1-c3
c1-cx-hc 48.300 109.750 same as c1-c3-hc
c1-cx-cx 64.200 111.590 same as c1-c3-c3
DIHE
IMPROPER
ca-ca-ca-ha 1.1 180.0 2.0 General improper torsional angle (2 general atom types)
n -o -c -os 10.5 180.0 2.0 General improper torsional angle (2 general atom types)
c -ca-n -hn 1.1 180.0 2.0 General improper torsional angle (2 general atom types)
ca-ca-ca-n 1.1 180.0 2.0 Using default value
NONBON
attached are the two files!
Zhihong XIn
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Received on Tue Aug 13 2019 - 09:30:02 PDT
