[ccp4bb] Refmac and planar amide restraint

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Subject: Re: atomic FF used in SFALL
From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-10-11

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Subject: Re: atomic FF used in SFALL
From: Ian Tickle I {- dot -} Tickle {- at -} ASTEX-THERAPEUTICS {- dot -} COM
Date: 2007-10-11

Subject: Refmac and planar amide restraint
From: Jason Greenwald jason {- dot -} greenwald {- at -} PHYS {- dot -} CHEM {- dot -} ETHZ {- dot -} CH
Date: 2007-10-11

Dear all,
How does one tell Refmac that the bond between two non-amino-acid
monomers should be planar (in the case that this bond is an amide)?
My ligand has amino-acid and non-animo-acid constituents that are
connected via amides. I have made library definitions for all of the
non-standard parts and Refmac accepts these and makes the bonds
between the various monomers in the ligand.... but treats them as
single bonds and therefore fully rotatable.

Cheers.
Jason

CCP4bb navigation

CCP4bb <-- 2007 <-- October 2007 <-- 11 October 2007

Previous message:
Subject: Re: atomic FF used in SFALL
From: Eleanor Dodson ccp4 {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-10-11

Next message:
Subject: Re: atomic FF used in SFALL
From: Ian Tickle I {- dot -} Tickle {- at -} ASTEX-THERAPEUTICS {- dot -} COM
Date: 2007-10-11