Hello All,
Perhaps someone can help me with this possibly trivial but annoying problem. I'm trying to simulate a half lithium battery with elements ethylene carbonate, propylene carbonate, lithium ions and graphitic sheets. I loaded all .mol2 files for my system in antechamber separately and obtained .frcmod files. But, the .frcmod files don't have but one or two values per file. Where I don't have values the prompt "ATTN, need revision" appears. A copy of it is pasted below. I read on one of the tutorials that if this happens I will need to fill in the 'zeros' and estimate these values on my own. Does anyone have the same problem while doing this as well? Is there something Im missing? A response would be really appreciated.
MASS
O.3 0.000 0.000 ATTN, need revision
C.3 0.000 0.000 ATTN, need revision
C.2 0.000 0.000 ATTN, need revision
H 1.008 0.161 same as hn
O.2 0.000 0.000 ATTN, need revision
BOND
O.3-C.2 0.00 0.000 ATTN, need revision
C.3-C.3 0.00 0.000 ATTN, need revision
C.3-H 0.00 0.000 ATTN, need revision
ANGLE
O.3-C.2-O.3 0.000 0.000 ATTN, need revision
O.3-C.3-C.3 0.000 0.000 ATTN, need revision
O.3-C.3-H 0.000 0.000 ATTN, need revision
C.3-O.3-C.2 0.000 0.000 ATTN, need revision
C.3-C.3-H 0.000 0.000 ATTN, need revision
C.3-C.3-C.3 0.000 0.000 ATTN, need revision
H -C.3-H 0.000 0.000 ATTN, need revision
DIHE
O.3-C.2-O.3-C.3 1 0.000 0.000 0.000 ATTN, need revision
O.3-C.3-C.3-O.3 1 0.000 0.000 0.000 ATTN, need revision
O.3-C.3-C.3-H 1 0.000 0.000 0.000 ATTN, need revision
O.3-C.3-C.3-C.3 1 0.000 0.000 0.000 ATTN, need revision
C.3-C.3-O.3-C.2 1 0.000 0.000 0.000 ATTN, need revision
C.2-O.3-C.3-H 1 0.000 0.000 0.000 ATTN, need revision
C.3-C.3-C.3-H 1 0.000 0.000 0.000 ATTN, need revision
H -C.3-C.3-H 1 0.000 0.000 0.000 ATTN, need revision
IMPROPER
NONBON
O.3 0.0000 0.0000 ATTN, need revision
C.3 0.0000 0.0000 ATTN, need revision
C.2 0.0000 0.0000 ATTN, need revision
H 0.6000 0.0157 same as hn
O.2 0.0000 0.0000 ATTN, need revision
Raptor-login[25] shalton$ parmchk -i R-propylene_carbonate.mol2 -f mol2 -o R-propylene_carbonate.frcmod
Raptor-login[26] shalton$ less R-propylene_carbonate.frcmod
remark goes here
MASS
O.3 0.000 0.000 ATTN, need revision
C.3 0.000 0.000 ATTN, need revision
C.2 0.000 0.000 ATTN, need revision
H 1.008 0.161 same as hn
O.2 0.000 0.000 ATTN, need revision
BOND
O.3-C.2 0.00 0.000 ATTN, need revision
C.3-C.3 0.00 0.000 ATTN, need revision
C.3-H 0.00 0.000 ATTN, need revision
ANGLE
O.3-C.2-O.3 0.000 0.000 ATTN, need revision
O.3-C.3-C.3 0.000 0.000 ATTN, need revision
O.3-C.3-H 0.000 0.000 ATTN, need revision
C.3-O.3-C.2 0.000 0.000 ATTN, need revision
C.3-C.3-H 0.000 0.000 ATTN, need revision
C.3-C.3-C.3 0.000 0.000 ATTN, need revision
H -C.3-H 0.000 0.000 ATTN, need revision
DIHE
O.3-C.2-O.3-C.3 1 0.000 0.000 0.000 ATTN, need revision
O.3-C.3-C.3-O.3 1 0.000 0.000 0.000 ATTN, need revision
O.3-C.3-C.3-H 1 0.000 0.000 0.000 ATTN, need revision
O.3-C.3-C.3-C.3 1 0.000 0.000 0.000 ATTN, need revision
C.3-C.3-O.3-C.2 1 0.000 0.000 0.000 ATTN, need revision
C.2-O.3-C.3-H 1 0.000 0.000 0.000 ATTN, need revision
C.3-C.3-C.3-H 1 0.000 0.000 0.000 ATTN, need revision
H -C.3-C.3-H 1 0.000 0.000 0.000 ATTN, need revision
IMPROPER
NONBON
O.3 0.0000 0.0000 ATTN, need revision
C.3 0.0000 0.0000 ATTN, need revision
C.2 0.0000 0.0000 ATTN, need revision
H 0.6000 0.0157 same as hn
O.2 0.0000 0.0000 ATTN, need revision
Raptor-login[27] shalton$ parmchk -i ethylene_carbonate.mol2 -f mol2 -o ethylene_carbonate.frcmod
Raptor-login[28] shalton$ less ethylene_carbonate.frcmod
remark goes here
MASS
O.3 0.000 0.000 ATTN, need revision
C.3 0.000 0.000 ATTN, need revision
C.2 0.000 0.000 ATTN, need revision
H 1.008 0.161 same as hn
O.2 0.000 0.000 ATTN, need revision
BOND
O.3-C.3 0.00 0.000 ATTN, need revision
C.3-C.3 0.00 0.000 ATTN, need revision
C.3-H 0.00 0.000 ATTN, need revision
ANGLE
O.3-C.3-C.3 0.000 0.000 ATTN, need revision
O.3-C.3-H 0.000 0.000 ATTN, need revision
O.3-C.2-O.3 0.000 0.000 ATTN, need revision
C.3-O.3-C.2 0.000 0.000 ATTN, need revision
C.3-C.3-H 0.000 0.000 ATTN, need revision
H -C.3-H 0.000 0.000 ATTN, need revision
DIHE
O.3-C.3-C.3-O.3 1 0.000 0.000 0.000 ATTN, need revision
O.3-C.3-C.3-H 1 0.000 0.000 0.000 ATTN, need revision
O.3-C.2-O.3-C.3 1 0.000 0.000 0.000 ATTN, need revision
C.3-C.3-O.3-C.2 1 0.000 0.000 0.000 ATTN, need revision
C.2-O.3-C.3-H 1 0.000 0.000 0.000 ATTN, need revision
H -C.3-C.3-H 1 0.000 0.000 0.000 ATTN, need revision
IMPROPER
NONBON
O.3 0.0000 0.0000 ATTN, need revision
C.3 0.0000 0.0000 ATTN, need revision
C.2 0.0000 0.0000 ATTN, need revision
H 0.6000 0.0157 same as hn
O.2 0.0000 0.0000 ATTN, need revision
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Received on Mon Oct 06 2014 - 14:00:02 PDT
