[gmx-users] C_v and Temperature

Alexander Alexander alexanderwien2k at gmail.com
Wed Feb 3 23:53:01 CET 2016

Dear Gromacs user,

Normally there is a "*ref-t" [K]  *in .mdp file as reference temperature in
NVT calculation, in addition, yet another Temperature must be indicated in
"gmx dos *-T* XXX ..." for example in heat capacity (C_v) calculation with
quantum correction. So, I was wondering that which of these two
temperatures is the one that the heat capacity (C_v) has been calculated in
to be reported later?

One more question:
In C_v calculation, would you please confirm me that the "gmx dos" would
give only the quantum correction for C_v? Not the total C_v including
quantum correction.
IF so, then, the Total C_v  would be:
Total C_v = "gmx energy -nmol -fluct_props" + "gmx dos -T ..."

Thank you so much.



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