[gmx-users] Use dihedraltype 4 to allow several multiplicity terms

[Steven Neumann]

Thank you all. I found that in my ffbonded.itp I had the same lines
with other values. I used the new one produced by the newest version
of paramchem blocking the old one. It works now.

Steven

On Thu, Mar 7, 2013 at 10:24 PM, Baptiste Demoulin
<bat.demoulin at gmail.com> wrote:
> Hello Steven,
>
> I would suggest you to look if this angle is not defined somewhere else in
> your file. Indeed, it seems that the program has another value for this.
> The 2 and 6 at the end of the line are the multiplicity, so they don't need
> to be changed. The relevant value is the one indicated in the 'func'
> column. 9 should be ok, since it describes a function of several Fourier
> term. I don't understand why grompp propose to chage this to 4...
>
> Baptiste
>
>
> 2013/3/7 Steven Neumann <s.neumann08 at gmail.com>
>
>> Dear Gmx Users,
>>
>> I used charmm server to get the parameters for my new molecule -
>> alkane. i converted it into the gromacs topology.
>> When I try grompp:
>>
>> WARNING 1 [file ffbonded.itp, line 7948]:
>>   Overriding Proper Dih. parameters.
>>   Use dihedraltype 4 to allow several multiplicity terms.
>>
>>   old: 0 0.159787 2 0 0.159787 2
>>   new: CG331      CG321      CG321      CG331      9          0.00
>>   0.1598288  2
>>
>>
>> WARNING 2 [file ffbonded.itp, line 7949]:
>>   Overriding Proper Dih. parameters.
>>   Use dihedraltype 4 to allow several multiplicity terms.
>>
>>   old: 0 0.159829 2 0 0.159829 2
>>   new: CG331      CG321      CG321      CG331      9          180.00
>>   0.1330512  6
>>
>> My ffnonbonded.itp corresponding lines:
>>
>> [ dihedraltypes ]
>> ; i     j       k       l       func    phi0    cp      mult
>> CG331      CG321      CG321      CG331      9          0.00
>> 0.1598288  2
>> CG331      CG321      CG321      CG331      9          180.00
>> 0.1330512  6
>>
>> Can you please explain me this? Shall use 4 instead of 2 or 6 at the
>> end of these lines?
>> I am using Gromacs 4.5.5
>>
>> Stevem
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