Re: [AMBER] Multiple frcmod files in tleap: Do parameters come from the last frcmod file loaded?

From: Jason Swails <jason.swails.gmail.com>
Date: Wed, 1 Feb 2012 22:35:50 -0500

I will agree with Francois here but cite one caveat. Dihedral parameters are complex. If the previous definitions have multiple terms, then later definitions that wish to overwrite this dihedral (all of its terms), you must actually provide as many terms as were defined previously for it (even if you have to set some to zero).

At least this is what I've heard. It's easy enough to verify with rdparm.

HTH,
Jason

--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
On Feb 1, 2012, at 3:39 PM, FyD <fyd.q4md-forcefieldtools.org> wrote:
> Dear Joel,
> 
>> In tleap, if I load two frcmod files using the loadamberparams   
>> command and some parameters are defined in both frcmod files do the   
>> parameters in the second frcmod file overwrite the parameters in the  
>> first? (This is what I want to happen.) (Does it matter which   
>> version of tleap I am using?) Thank you.
> 
> I would answer Yes.
> 
> You can easily check that by using "rdparm prmtop" to display the FF  
> parameters registered in the prmtop file...
> 
> regards, Francois
> 
> 
> 
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Received on Wed Feb 01 2012 - 20:00:02 PST