On 2011-04-20 20.10, Juliette N. wrote:
Hi David,
I used to apply NPT to fix the density, how can I get the denisty using NVT?
You turn off P coupling and fix the right density by scaling using editconf.
On 20 April 2011 13:46, David van der Spoel <sp...@xray.bmc.uu.se
<mailto:sp...@xray.bmc.uu.se>> wrote:
On 2011-04-20 19.40, Juliette N. wrote:
Hello,
I am trying to obtain the density for my system that is exactly
identical to experimental value but whatever pressure I apply
density is
still off by 3%.
Is this issue common?
--
Thanks,
Jennifer N.
Yes, force fields are not perfect.
How about running NVT at the experimental density and measuring the
pressure?
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.se <mailto:sp...@xray.bmc.uu.se>
http://folding.bmc.uu.se
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--
Thanks,
Jennifer N.
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.se http://folding.bmc.uu.se
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