[gmx-users] successive removal of position restrain?
palusoori at gmail.com
Wed Sep 6 11:36:21 CEST 2017
Dear gromacs users,
I have gone through one gromacs tutorial of md simulation in solvent. Where
they mentioned that successive removal of position restrain. In other words
first they have done NPT ensemble with 1000 1000 1000 energy constants,
then re executed the NPT ensemble with 100 100 100 energy constants and
finally third time they ran the NPT ensemble with 10 10 10 energy
constants. After this run they have stated the real MD production run with
position restraint. But I have done NPT ensemble only with 1000 1000 1000
force constant and then I removed the complete position restrains before MD
production run. My question comes here, Is there any difference between
their methodology and my methodology?
Thanks in advance
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