brucefan1983
commented
4 years ago Neighbor list is not used in GPUMD for the FCP potential. The neighbor list information is hard coded into the foece constant files. You can regard the FCP potential as a topological force field (bond, angle, dihedral...) as those used in protein simulations.
So the parameters M and rc in xyz.in are not relevant to the simulation but should be there. You can set rc to 5 A if you like.
Zheyong
ZengZezhu notifications@github.com 于 2020年2月27日周四 04:38写道：
Dear Prof.Fan,
I noticed that the ex5 used the FCP from hiphive to run the gpumd, but I am confused about the input file of xyz.in: M = 1 and cutoff = 0.1. while for the generate_files.py, the cutoff distance is 5 angstrom. (M > 1)
Even though the cutoff parameter is the initial cutoff distance, why we not set up a suitable value for example 5 angstrom?
Best,
Zezhu
— You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub https://github.com/brucefan1983/GPUMD/issues/50?email_source=notifications&email_token=AF546OPPLFMCYVSERB3RZ73RE4RT5A5CNFSM4K4SHRSKYY3PNVWWK3TUL52HS4DFUVEXG43VMWVGG33NNVSW45C7NFSM4IQUWSWQ, or unsubscribe https://github.com/notifications/unsubscribe-auth/AF546OJWQLUBHM6HBOMOBA3RE4RT5ANCNFSM4K4SHRSA .
ZengZezhu
Dear Prof.Fan,
I noticed that the ex5 used the FCP from hiphive to run the gpumd, but I am confused about the input file of xyz.in: M = 1 and cutoff = 0.1.
while for the generate_files.py, the cutoff distance is 5 angstrom. (M > 1)
Even though the cutoff parameter is the initial cutoff distance, why we not set up a suitable value for example 5 angstrom?
Best,
Zezhu