Dear All,
I am working with a non-standard residue. After RESP ESP charge
derivation using RED server, i get frcmod.unkown with missing
parameters. I used parmchk2 to find the missing parameters but some of
these are showing ATTN, need revision. I know I have to manually add the
missing parameters. But how do i do that? i went through previous
messages on mailing list. Wolf2pack has been used. but i cant seem to
find the website. Can someone please give inputs and suggestions ?
remark goes like this
ANGLE
CM-CM-F 70.000 121.000 same as F -CA-CA, penalty score= 11.1
C -CM-F 0.000 0.000 ATTN, need revision
For another molecule too:
remark line goes like this
ANGLE
CM-CM-CW 63.000 117.000 same as CA-CM-CM, penalty score= 0.9
C -CM-CW 63.000 120.700 same as C -CM-CM, penalty score= 9.5
CW-C*-HA 0.000 0.000 ATTN, need revision
CB-OS-CW 0.000 0.000 ATTN, need revision
C*-CW-CM 66.546 120.000 Calculated using CA-CA-CA, penalty
score=160.6
C*-CW-OS 0.000 0.000 ATTN, need revision
C*-CB-CB 63.000 108.800 same as C*-CB-CN, penalty score= 0.2
CB-C*-HA 0.000 0.000 ATTN, need revision
CB-CB-OS 0.000 0.000 ATTN, need revision
CA-CB-OS 0.000 0.000 ATTN, need revision
CM-CW-OS 0.000 0.000 ATTN, need revision
Thank you in advance
Regards,
Priyasha
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Received on Wed Aug 30 2023 - 04:30:02 PDT
