thanks for your reply i have some relevant publications people work on such systems using gromacs..(classical method) should i use that one?
On Wed, Dec 21, 2011 at 8:59 PM, <[email protected]> wrote: > In principle, yes... But take care: > if you work over a large interval of pressures > with a fixed-basis code like Siesta, the quality of basis > is not equally good everywhere, > so that you might be pretty off either on the low-pressure end > or on the high-pressure end, depending on how/where you basis > has been optimized. > A test on a smaller representative system > against a planewave code might be useful, > to estimate the error... > > Best regards > > Andrei Postnikov > > > > Of course. Assuming your start denisity is not to faw away from a real > > system, you can use variable cell optimization, and increase the target > > pressure. If you have 2 values for the pressure, you could could estimate > > by linear extrapolation the final pressure which corresponds to the > target > > density. > > > > Best regards > > Michael > >> hello!! > >> > >> i have a long polymer chain of about 420 atoms .. > >> can i compress it to target density of 1.35gm/cm3 using SIESTA?? > >> As i have seen in a paper in which people take a long chain of polymer > >> and > >> wrap around cluster and then compress the system to target(bulk density) > >> using GROMACS. > >> > >> Can it be possible with SIESTA? if yes then please tell me how? > >> > >> thanks .. > >> > > > > > > -- > > Michael Schuch > > FB. Physik / AG. Statistische Physik > > Barbarastrasse 7 > > 49069 Osnabrück > > > > > >
