[gmx-users] changes to OPLS-AA FF in 3.2 ?

Alexandre Suman de Araujo asaraujo at if.sc.usp.br
Fri Feb 6 12:03:01 CET 2004

Michael Brunsteiner wrote:

>dear all,
>I used to build a number of OPLS-AA topologies for various (non-
>peptide) organic molecules and added additional residue
>definitions to ffoplsaa.rtp so that pdb2gmx and grompp produce
>working tpr files from pdb input. This worked fine with gmx 3.1.4.
>However, when I copy the same additional residue
>definitions to the ffoplsaa.rtp file that comes with gmx-3.2
>grommp suddenly complains about numerous missing bonded interaction 
>parameters. I understand that ffoplsaa.rtp changed from 3.1.4 to 3.2.
>Are these changes substantial ? I found that I can use the 
>ffoplsaa.rtp file that comes with gmx-3.1.4 together with 
>the 3.2 binaries. Will using this combination possibly cause 
>any problems ?
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I think the problem is not the .rtp file, but the ffoplsaabon.itp. Did 
you add any parameters in this file??? If yes, when you installed GMX 
3.2 these modifications was lost and grompp can?t find these parameters.


Alexandre Suman de Araujo
asaraujo at if.sc.usp.br
UIN: 6194055
IFSC - USP - Sa~o Carlos - Brasil

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