write.pdb.d: Writing a pdb file from trajectory matrix in R

In CampaR1: Trajectory Analysis

Description

write.pdb.d writes to file a pdb file with the trajectory matrix in input. The number of variables (number of columns) must be divisible by 3 to mantain the atomic 3D structure.

Usage

write.pdb.d(trj, base_name, round = FALSE, digit = 4)

Arguments

trj	Time series in a matrix shape. The number of variables (nrow) must be divisible by 3.
base_name	File base name.
round	TRUE will truncate the output following the digit variable.
digit	Number of digits that will be kept from truncation (round).

Details

For details, please refer to the main documentation of the original campari software http://campari.sourceforge.net/documentation.html.

See Also

campari

Examples

write.pdb.d(matrix(rnorm(900), nrow = 100, ncol = 9), base_name = "rnorm_trj")

CampaR1 documentation built on May 30, 2017, 2:51 a.m.