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Subject: Antw: Re: [gmx-users] calculate residence time for a protein complex
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Subject: Antw: Re: [gmx-users] calculate residence time for a protein complex
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Hi,
You could calculate the number of H-bonds with the option -num .
Out of this x,y plot you have the possibility to calculate the correlation time
by the H-bond
autocorrelation function < Number-of-Hbonds (t), Number-of-Hbonds (t_0) >.
This H-bond correlation-time could be equal to the residenc
On 22/08/2011 6:22 PM, aiswarya pawar wrote:
Hi,
I have simulated a protein complex and now i would like to know the
residing water molecules between the protein complex. g_hbond and
trjorder helps in giving the number of hydrogen bonds and distance.
but is this the residence time calculation
Hi,
I have simulated a protein complex and now i would like to know the residing
water molecules between the protein complex. g_hbond and trjorder helps in
giving the number of hydrogen bonds and distance. but is this the residence
time calculation. please help me with this. there few posts given
Hi,
I have simulated a protein complex and now i would like to know the residing
water molecules between the protein complex. g_hbond and trjorder helps in
giving the number of hydrogen bonds and distance. but is this the residence
time calculation. please help me with this. there few posts given
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