[gmx-users] Regarding Force field

[Justin Lemkul]

On 10/5/16 1:42 AM, Sathish Kumar wrote:
> Dear gromacs users
>
>                                   I am doing simulations of nanomaterials
> with proteins. There is no parameters for nanomaterials in amber03 force
> filed. In literature, I have seen that the parameters(lennard jones, bond
> and angle constants) taken from drieding force filed and they added to
> charm force filed. Then they used the charm force filed for total system.
>
> Similar way I also added those parameters to amber03 force filed and
> performed the simulations.
>
> Is there anything wrong doing like this?
>

Generally, combining force fields is a bad idea.  If, however, the two models 
use the same functional form and have the same/compatible parametrization 
strategy, this may be OK.  But before you do any sort of production-level 
simulation, you *must* validate the model based on available target data using 
model compounds.  Otherwise, you can waste a huge amount of time on expensive 
simulations that turn out to be no more valuable than a random number generator.

-Justin

-- 
==================================================

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
http://mackerell.umaryland.edu/~jalemkul

==================================================