[gmx-users] Pressure in gromacs
sushchem at gmail.com
Thu Dec 18 08:43:45 CET 2014
I want to apply pressure on a graphene sheet(which acts as a piston). I had
used acc_grps = GRA and accelerate = 0.0 0.0 0.2 (nm/ps2).(GRA is the
graphene residue group containing 416 carbon atoms.)
Will the total pressure on the sheet will be P=F/A where F= *(*number of
carbon atoms(=416) *mass of Carbon atom *)** acceleration(=0.2)*)* ,and, A=
area of the graphene sheet.
(with taking care of proper units).
I am not sure about the pressure application in gromacs. If I am doing
wrong then how can it be done if someone could help me, I will be grateful.
Please do help me in this regard.
I will be highly thankful.
*With Best regards,*
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