[gmx-users] Atomtype P,SI not found from grompp
quyviolet at gmail.com
Fri Jan 16 09:00:35 CET 2015
Many thanks. It's clear to me now. I will contact them for this issue.
On Thu, Jan 15, 2015 at 10:43 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 1/15/15 1:58 PM, Jennifer Vo wrote:
>> Dear Justin,
>> Thanks again! I have downloaded the topology from Automated Topology
>> Builder (http://compbio.chemistry.uq.edu.au/atb/index.py) using the
>> existing molecules.
>> Checking all of the *.itp file with both GROMOS 54A7 and GROMOS 534A6
>> force field for all of the NADPH they provided, I see all of these have
>> "P,SI" type.
>> I would like to ask for your advice in this case.
> Sounds like an error to me. Distributing topologies that trigger fatal
> errors is probably not what they intended, so I suggest you make them aware
> of this problem. P and SI have the same nonbonded parameters, so you're
> safe to simply replace the "P,SI" with the proper atom type in this case.
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 629
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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