[gmx-users] Problems with Energy Minimization

Alexandre Suman de Araujo asaraujo at if.sc.usp.br
Tue Aug 19 22:01:01 CEST 2003

Hi GMXers!!!

I'm performing an EM of a box with 1 molecule of Calixarene solved in 
acetonitrile using oplsaa force field. The result of minimization is 
that the bonds between C and H in CH3 groups are strained from 1.09 
Angstrons (original value) to 1.73 Angstrons and I'd like to avoid this, 
of course.
 I tried to use hbonds constraits but the algorithm could minimize the box.
 I tried to change some parameters of the minimization but the result 
was the same.
Somebody knows why this behavior of the EM algorithm??? How can I do a 
minimization where the molecules of solvent are moved instead of only H 

Thank's and waiting answers

Alexandre Suman de Araujo
asaraujo at if.sc.usp.br
UIN: 6194055
IFSC - USP - São Carlos - Brasil

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