[gmx-users] protein water contacts

pratibha kapoorpratibha7 at gmail.com
Mon Mar 31 20:04:21 CEST 2014

Hi all

I have done simulations of one molecule of protein using explicit solvent at
two temperatures 300K and 400K. On calculating protein water contacts using
g_mindist, I could see that these contacts are lower at higher temperature
(even at 0ns simulation) of 400K compared to that at 300K, although we
expect it to increase with temperature due to increase in exposed surface
area on account of thermal unfolding.
Is there something wrong in my simulations or in my reasoning?
If needed, I can attach my *.mdp file.
Thanks in advance.

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