********> update.10

Authors: Vinicius Wilian D. Cruzeiro

Date: July 07, 2018

Programs: sander

Description: Corrects REMD error trap for different box sizes to account for non-periodic systems.

--------------------------------------------------------------------------------

 AmberTools/src/sander/mdread2.F90 | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git AmberTools/src/sander/mdread2.F90 AmberTools/src/sander/mdread2.F90
index cceaa97..7ab1541 100644
--- AmberTools/src/sander/mdread2.F90
+++ AmberTools/src/sander/mdread2.F90
@@ -693,7 +693,7 @@
 #ifdef MPI
   ! Prints an error if REMD is to be performed with different cell sizes across
   ! the different replicas
-  if (rem .ne. 0 .and. ntp .eq. 0) then
+  if (rem .ne. 0 .and. ntp .eq. 0 .and. ntb .ne. 0) then
     allocate(repvals(numgroup), stat=ierr)
     REQUIRE(ierr == 0)
     do i = 1, 6