[gmx-users] Force field error

Justin Lemkul jalemkul at vt.edu
Mon Mar 4 15:01:41 CET 2019

On 3/4/19 8:59 AM, Smith, Micholas D. wrote:
> Hi Swapnil Bhujbal,
> The parameters exist; however, the residue rtp file may not have entries for the phosphorylated residues. If you want to use pdb2gmx to you will need to add these residues into the rtp file associated with the force-field.
> Hope that helps.

The force field already supports mono- and dianionic forms of pSer, 
pThr, and pTyr. In this case, the residue name simply doesn't match what 
CHARMM calls it.

SP1/SP2: mono/dianionic pSer
THP1/THP2: mono/dianionic pThr
TP1/TP2: mono/dianionic pTyr



Justin A. Lemkul, Ph.D.
Assistant Professor
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