[gmx-users] how to set pair list buffer when use cutoff scheme = group setup

zhonghe xu zhonghexu01 at 163.com
Wed Mar 5 06:51:29 CET 2014

 Hi GMX users:

I want to perform protein simulation using gromacs4.6.3. For  energy conservation,
 the pair list buffer should be explicitly added, when set cutoff scheme to group.
this  stuff is from gromacs manual. although I have read the manual, I am not realy
 sure  how to set pair list buffer with cutoff scheme = group. is it related to
rlistlong parameters?  i.e.  set  Van der Waals cutoff longer than electrostatics (coulombtype=
PME, rvdw>rcoulomb=rlist), then rlistlong is equal to rvdw and  the buffer is equal to the value
 of rvdw minus rcoulomb. is it corrected?

Thanks in advance !

zhonghe xu


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