Hi
Can anyone teil me any thing wrong with my revised .frcmod file ?
WIth the revised .frcmod file, cis-azobenzene still become trans-azobenzene after minimisation.
BEFORE REVISED
remark goes here
MASS
BOND
ANGLE
ca-ha-ca 0.000 0.000 ATTN, need revision
ha-ca-ha 38.000 117.650 same as ha-c2-ha
DIHE
ca-ha-ca-ca 1 0.000 0.000 0.000 ATTN, need revision
ca-ha-ca-ha 1 0.000 0.000 0.000 ATTN, need revision
IMPROPER
ca-ca-ca-ha 1.1 180.0 2.0 General improper tor
sional angle (2 general atom types)
ca-ca-ca-ne 1.1 180.0 2.0 Using default value
ca-ca-ca-nf 1.1 180.0 2.0 Using default value
NONBON
REVISED
remark goes here
MASS
BOND
ANGLE
ha-ca-ha 38.000 117.650 same as ha-c2-ha
DIHE
ca-ne-nf-ca 2 76.1904 0.000 1.0
IMPROPER
ca-ca-ca-ha 1.1 180.0 2.0 General improper tor
sional angle (2 general atom types)
ca-ca-ca-ne 1.1 180.0 2.0 Using default value
ca-ca-ca-nf 1.1 180.0 2.0 Using default value
NONBON
----- Original Message -----
From: Thomas Steinbrecher <steinbrt.scripps.edu>
Date: Monday, March 31, 2008 1:37 pm
Subject: Re: AMBER: running minimisation on cis-azobenzene
To: amber.scripps.edu
> Hi Lin,
>
> cis-transisomerization of a double bond cannot occur in a
> minimization. Is
> your starting conformation really a cis-azobenzene? Does it have
> huge
> clashes that might disrupt your structure? Unless you have very
> strange
> parameters set, what you see will indeed not occur during a
> minimization
> unless things go very wrong.
>
> Check the atom types antechamber has set for your molecule and look
> up the
> dihedrals that apply if you really have a double bond there
> (alternatingsingle-double bonds used to confuse older versions of
> antechamber, Im not
> sure that is still a danger...)
>
> Regards,
>
> Thomas
>
> Dr. Thomas Steinbrecher
> The Scripps Research Institute
> 10550 N. Torrey Pines Rd.
> San Diego CA 92037, USA
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Received on Fri Apr 18 2008 - 21:17:03 PDT
