Dear All,
I am working with DNA with some modifications. I need to find the
missing parameters for the incorporated modification. For that I am
using parmchk2 command but i am getting warning which goes like this.
Warning: Atom type (CI) is not in PARMCHK.DAT; using default values
for improper_flag [0], group_id [0], and equivalent_flag [0].
It is recommended to add the new atom type (CI) to PARMCHK.DAT.
my input goes like this:
parmchk2 -i CT-A_m1-c1_m2-c1.mol2 -f mol2 -o output.frcmod -p
$AMBERHOME/dat/leap/parm/parm10.dat
How can I resolve this?
I checked the ff14SB library. it has CI sp3. but in my case it is CI
sp2. Where am i going wrong?
Thank you in advance for the guidance
Priyasha Majee
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Received on Mon Aug 28 2023 - 07:30:02 PDT
