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