[gmx-users] density off

[Juliette N.]

Hi David,

I used to apply NPT to fix the density, how can I get the denisty using NVT?

On 20 April 2011 13:46, David van der Spoel <spoel at 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.
> spoel at xray.bmc.uu.se    http://folding.bmc.uu.se
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-- 
Thanks,
Jennifer N.
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