On 2010-07-10 15.56, zhongjin wrote:
Dear users:
I am simulating a CNT in water. In the energy minimization step, I
restrain the CNT by a constant 10e8,because I don't want the CNT to deform.
After minimization,the energy is -44054.835938. Then NVT and NPT
equilibration , at this step,the end C a
Dear users:
I am simulating a CNT in water. In the energy minimization step, I
restrain the CNT by a constant 10e8,because I don't want the CNT to deform.
After minimization,the energy is -44054.835938. Then NVT and NPT equilibration
, at this step,the end C atoms are fixed by a constant 3
On 2010-07-10 09.47, Vitaly Chaban wrote:
Dear users,
I think the pressure control in gromacs 4.0.7 may have some problems. First ,The
pressure value>fluctuates widely ,even between -7984.377930 and 5920.053711
bar.Second,the average pressure>sometimes is much larger than what I have set,for
> Dear users,
> I think the pressure control in gromacs 4.0.7 may have some problems. First
> ,The pressure value >fluctuates widely ,even between -7984.377930 and
> 5920.053711 bar.Second,the average pressure >sometimes is much larger than
> what I have set,for example, I have set ref_p = 1.0
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