Dear all,
I need to have a new atom type called c4 (c4 is supposed to be identical to
the available c3 except their name). By recommendation of parmchk2 I added
a new atom type to the PARMCHK.DAT file. To do so, I simply copied the
lines which contain c3 and just changed the c3 to c4 in the pasted lines,
so that I have now both c3 and c4 in my PARMCHK.DAT file.
Now, the ``parmchk2 -i case.mol2 -o case.frcmod -f mol2 -a Y'' gives me a
case.frcmod with the c4 as a new atom type (which is fine) as below:
MASS
c3 12.010 0.878
hc 1.008 0.135
ca 12.010 0.360
.
.
c4 12.010 0.000 ATTN, no polarizability parameter
As you see the c4 shows up in a fashion as the above last line, also, in
other sections wherever the c4 in involved I have something like below for
example:
hc-c4-hc 0.000 0.000 ATTN, need revision
I even did the same for the all files located in
``amber16/dat/antechamber'' whichever has c3.
The parmchk2.c file in antechamber has some lines which output the above
massages (ATTN, ...), but I could not figure it out, so, would you please
let me know how to add a c4 atom type with identical information as c3
except the name?
Thanks.
Cheers,
Henrik Hariman
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Feb 27 2018 - 12:30:04 PST
