[gmx-users] enegry minimisation

[Justin A. Lemkul]

Dallas B. Warren wrote:
>> I seem to say this several times per week: in my experience (and in
> the
>> experience of many others who have posted here) the charges and charge
>> groups output by PRODRG are often unsatisfactory, requiring manual
> 
> Might be an idea then to put the comments on the PRODRG page on the
> GROMACS website / wiki and direct people there?

Excellent idea.  Done and done.

http://www.gromacs.org/index.php?title=Download_%26_Installation/Related_Software/PRODRG#Tips

-Justin

> 
> Catch ya,
> 
> Dr. Dallas Warren
> Drug Delivery, Disposition and Dynamics
> Monash Institute of Pharmaceutical Sciences, Monash University
> 381 Royal Parade, Parkville VIC 3010
> dallas.warren at pharm.monash.edu.au
> +61 3 9903 9167
> ---------------------------------
> When the only tool you own is a hammer, every problem begins to resemble
> a nail.

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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