Dear David:
Thanks for your replay!
I mean that if I get a SeON.frcmod file with the note, “ATTN, need revision”, then I can munual change the "ATTN, need revision" items.
I have tested, if use parmchk rather than parmchk2 to deal with the same mol2 file (SeON.frcmod) I can get the SeON.frcmod file with the note, “ATTN, need revision”
Why an empty file for parmchk2
SeON.frcmod I generated with parmchk (ratner than parmchk2)
remark goes here
MASS
M1 0.000 0.000 ATTN, need revision
ca 12.010 0.360
ha 1.008 0.135
i 126.900 4.690
BOND
M1-ca 0.00 0.000 ATTN, need revision
M1-i 0.00 0.000 ATTN, need revision
ca-ca 461.10 1.398
ca-ha 345.80 1.086
ANGLE
M1-ca-ca 0.000 0.000 ATTN, need revision
ca-ca-ca 66.620 120.020
ca-ca-ha 48.180 119.880
ca-M1-i 0.000 0.000 ATTN, need revision
DIHE
M1-ca-ca-ca 1 3.625 180.000 2.000
M1-ca-ca-ha 1 3.625 180.000 2.000
ca-ca-ca-ca 1 3.625 180.000 2.000
ca-ca-ca-ha 1 3.625 180.000 2.000
ca-ca-M1-i 1 0.000 0.000 0.000 ATTN, need revision
ha-ca-ca-ha 1 3.625 180.000 2.000
IMPROPER
ca-ca-ca-ha 1.1 180.0 2.0 General improper torsional angle (2 general atom types)
M1-ca-ca-ca 1.1 180.0 2.0 Using default value
NONBON
M1 0.0000 0.0000 ATTN, need revision
ca 1.9080 0.0860
ha 1.4590 0.0150
i 2.1500 0.5000
Best wishes!
At 2017-03-16 06:10:50, "David Case" <david.case.rutgers.edu> wrote:
>On Wed, Mar 15, 2017, 杨满意 wrote:
>
>> Atom type of M1 does not shown up in PARMCHK.DAT
>
>Well, this sounds correct as stated. Why did you use M1?
>
>> .<TRIPOS>ATOM
>> 1 SE 2.7480 5.6950 7.0770 M1 1 SEO 0.000000 (since SE have no Force Filed in GAFF, So I changed as M1)
>
>The antechamber suite doesn't know anything about selenium. (We are working
>to make error messages much better in an upcoming release.)
>
>We have no automated solutions for this. I would use antechamber to create
>the libraries and parameter files for the corresponding sulfur compound, and
>then manually make the changes needed to accommodate Se. You will probably
>need to search the literature and/or run some quantum calculations to get the
>needed information for this.
>
>...hope this helps....dac
>
>
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Received on Wed Mar 15 2017 - 19:30:02 PDT
