[gmx-users] enegry minimisation

Justin A. Lemkul jalemkul at vt.edu
Thu May 20 02:12:02 CEST 2010

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.



> 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.


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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